(3-methylsulfanylphenyl)thiourea

C8H10N2S2 — CID 2731100

IUPAC(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(N)=S)c1
InChIInChI=1S/C8H10N2S2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKeyLXQSOEIIWYHVFA-UHFFFAOYSA-N
MW198.32 g/mol
LogP2.06
Rot. Bonds2

About (3-methylsulfanylphenyl)thiourea

(3-methylsulfanylphenyl)thiourea (PubChem CID 2731100) has the molecular formula C8H10N2S2 and a molecular weight of 198.32 g/mol. Its IUPAC name is (3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name(3-methylsulfanylphenyl)thiourea
PubChem CID2731100
Molecular FormulaC8H10N2S2
Molecular Weight198.32 g/mol
Exact Mass198.03
IUPAC Name(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(N)=S)c1
InChIInChI=1S/C8H10N2S2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKeyLXQSOEIIWYHVFA-UHFFFAOYSA-N
XLogP2.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-methylsulfanylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Methylthio)phenylurea
CID 2731248
Biuret, 1-phenyl-2,4-dithio-
CID 3032513
Ethyl N-phenylcarbamodithioate
CID 3032584
4-Amino-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbothioamide
CID 756549
1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
N-(3-methoxypropyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2725136
4-[sec-butyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 3482053
4-[cyclopentyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 4114048
N-(4-fluorophenyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2731254
N-(3-hydroxypropyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731279
N1-[3-(methylthio)phenyl]-2,2-dimethylhydrazine-1-carbothioamide
CID 2731350
N-(4-(Methylthio)phenyl)thiourea
CID 1471597

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanylphenyl)thiourea?
The IUPAC name of (3-methylsulfanylphenyl)thiourea (CID 2731100) is (3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for (3-methylsulfanylphenyl)thiourea?
The canonical SMILES for (3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(N)=S)c1.
What is the InChIKey of (3-methylsulfanylphenyl)thiourea?
The InChIKey is LXQSOEIIWYHVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11).
What are the key properties of (3-methylsulfanylphenyl)thiourea?
(3-methylsulfanylphenyl)thiourea has a molecular weight of 198.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2731100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).