2-Phenylethylthiourea

CAT: 0926-FP168835-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FP168835-01Size:10 mg

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CAS Number

6815-00-5

MDL Number

MFCD00041194

Smiles

C1=CC=C (C=C1) CCNC (=S) N

Controlled

Chemical Information

(2-Phenylethyl)thiourea

CAS Number	6815-00-5
PubChem CID	735845
IUPAC Name	2-phenylethylthiourea
Molecular Formula	C9H12N2S
Molecular Weight	180.27
XLogP	1.5
Topological Polar Surface Area	70.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	141

SMILES

C1=CC=C(C=C1)CCNC(=S)N

InChI

InChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)

InChIKey

OFVGPHQYOCKLLM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6815-00-5

CID: 735845

Formula: C9H12N2S

MW: 180.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.27
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	180.07211956
Monoisotopic Mass	180.07211956
Topological Polar Surface Area	70.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	141
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

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