1-phenyl-3-methylthiosemicarbazide

CAT: 0926-FP169122-01Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-FP169122-01Size:10 g

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CAS Number

21076-09-5

MDL Number

MFCD00227387

Smiles

CN (C (=S) NC1=CC=CC=C1) N

Molecular Formula

C8H11N3S

Molecular Weight

181.26 g/mol

Controlled

Chemical Information

Sbb062267

CAS Number	21076-09-5
PubChem CID	853583
IUPAC Name	1-amino-1-methyl-3-phenylthiourea
Molecular Formula	C8H11N3S
Molecular Weight	181.26
XLogP	0.3
Topological Polar Surface Area	73.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	154

SMILES

CN(C(=S)NC1=CC=CC=C1)N

InChI

InChI=1S/C8H11N3S/c1-11(9)8(12)10-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)

InChIKey

YZGLZXFPFUCNQE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21076-09-5

CID: 853583

Formula: C8H11N3S

MW: 181.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.26
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	181.06736854
Monoisotopic Mass	181.06736854
Topological Polar Surface Area	73.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	154
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
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Catalog	Name
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