1-phenylethylthiourea

C9H12N2S — CID 2725262

IUPAC1-phenylethylthiourea
SMILESCC(NC(N)=S)c1ccccc1
InChIInChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)
InChIKeyXTFIWYQHNZIYCQ-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.58
Rot. Bonds2

About 1-phenylethylthiourea

1-phenylethylthiourea (PubChem CID 2725262) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-phenylethylthiourea.

Molecular Properties

Compound Name1-phenylethylthiourea
PubChem CID2725262
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1-phenylethylthiourea
SMILESCC(NC(N)=S)c1ccccc1
InChIInChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)
InChIKeyXTFIWYQHNZIYCQ-UHFFFAOYSA-N
XLogP1.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N'-Dibenzylthiourea
CID 838375
Isopropylbenzylamine
CID 66024
Imidazole-2-thiol, 4-phenyl-
CID 1132611
N-(Phenylmethyl)thiourea
CID 737375
Carbamic acid, benzyldithio-, monosodium salt
CID 23686905
(2-Phenylethyl)thiourea
CID 735845
3-Amino-1-benzylthiourea
CID 737135
N-Methyl-1-phenylethylamine
CID 577403
1-benzyl-1H-imidazole-2-thiol
CID 667838
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
N-methyl-N'-phenethylthiourea
CID 2725299

Frequently Asked Questions

What is the IUPAC name of 1-phenylethylthiourea?
The IUPAC name of 1-phenylethylthiourea (CID 2725262) is 1-phenylethylthiourea.
What is the SMILES notation for 1-phenylethylthiourea?
The canonical SMILES for 1-phenylethylthiourea is CC(NC(N)=S)c1ccccc1.
What is the InChIKey of 1-phenylethylthiourea?
The InChIKey is XTFIWYQHNZIYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12).
What are the key properties of 1-phenylethylthiourea?
1-phenylethylthiourea has a molecular weight of 180.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethylthiourea is sourced from PubChem (CID 2725262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).