TFCP2L1-IN-1

CAT: 0127-BUP20921-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20921-01Size:5 mg

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CAS Number

364621-46-5

Purity

=98%

Smiles

O=C(NC(=S)NC=1C=CC=CC1C)C=2C=CC=C(Br)C2

Chemical Information

3-bromo-N-[(2-methylphenyl)carbamothioyl]benzamide

CAS Number	364621-46-5
PubChem CID	835119
IUPAC Name	3-bromo-N-[(2-methylphenyl)carbamothioyl]benzamide
Molecular Formula	C15H13BrN2OS
Molecular Weight	349.2
XLogP	4.6
Topological Polar Surface Area	73.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	364

SMILES

CC1=CC=CC=C1NC(=S)NC(=O)C2=CC(=CC=C2)Br

InChI

InChI=1S/C15H13BrN2OS/c1-10-5-2-3-8-13(10)17-15(20)18-14(19)11-6-4-7-12(16)9-11/h2-9H,1H3,(H2,17,18,19,20)

InChIKey

HEGLZZCJRVMIDM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 364621-46-5

CID: 835119

Formula: C15H13BrN2OS

MW: 349.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	349.2
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	347.99320
Monoisotopic Mass	347.99320
Topological Polar Surface Area	73.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	364
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP12620-01	1,1,1,1-Kestohexaose
OR312388	1-Phenylbicyclo[1.1.1]pentane
OR300179	1-Isothiocyanatobicyclo[1.1.1]pentane
OR300174	1-Isocyanatobicyclo[1.1.1]pentane
PC7819M-01	1,1,1-Trifluoropropane
OR1044052-01	1,1,1-Trimethoxypropane
OR305626	1,1,1-Triphenylsilanamine
PC2909	1,1,1-Trifluorobutane
OR16079-01	1,1,1-Trichloroacetone
PC01657-01	1,1,1-Trifluorohexane