NSC 191412 25mg

CAT: 0628-A22657-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A22657-25Size:25 mg

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CAS Number

370-16-1

Chemical Information

1-(4-Fluorophenyl)-3-phenylthiourea

CAS Number	370-16-1
PubChem CID	694647
IUPAC Name	1-(4-fluorophenyl)-3-phenylthiourea
Molecular Formula	C13H11FN2S
Molecular Weight	246.31
XLogP	2.3
Topological Polar Surface Area	56.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	246

SMILES

C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)F

InChI

InChI=1S/C13H11FN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)

InChIKey

KTNYUNOFVOQYRB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 370-16-1

CID: 694647

Formula: C13H11FN2S

MW: 246.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.31
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	246.06269769
Monoisotopic Mass	246.06269769
Topological Polar Surface Area	56.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	246
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