1,3-bis(3-methylsulfanylphenyl)thiourea

C15H16N2S3 — CID 2731251

IUPAC1,3-bis(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cccc(SC)c2)c1
InChIInChI=1S/C15H16N2S3/c1-19-13-7-3-5-11(9-13)16-15(18)17-12-6-4-8-14(10-12)20-2/h3-10H,1-2H3,(H2,16,17,18)
InChIKeyUIVVQGMMAHRCJE-UHFFFAOYSA-N
MW320.51 g/mol
LogP4.94
Rot. Bonds4

About 1,3-bis(3-methylsulfanylphenyl)thiourea

1,3-bis(3-methylsulfanylphenyl)thiourea (PubChem CID 2731251) has the molecular formula C15H16N2S3 and a molecular weight of 320.51 g/mol. Its IUPAC name is 1,3-bis(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(3-methylsulfanylphenyl)thiourea
PubChem CID2731251
Molecular FormulaC15H16N2S3
Molecular Weight320.51 g/mol
Exact Mass320.05
IUPAC Name1,3-bis(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cccc(SC)c2)c1
InChIInChI=1S/C15H16N2S3/c1-19-13-7-3-5-11(9-13)16-15(18)17-12-6-4-8-14(10-12)20-2/h3-10H,1-2H3,(H2,16,17,18)
InChIKeyUIVVQGMMAHRCJE-UHFFFAOYSA-N
XLogP4.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diphenylthiourea
CID 700999
3-(Methylthio)phenylurea
CID 2731248
Thiourea, N-(3-(methylthio)phenyl)-
CID 2731100
1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
N-(3-methoxypropyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2725136
N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
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 1,3-bis(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1,3-bis(3-methylsulfanylphenyl)thiourea (CID 2731251) is 1,3-bis(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1,3-bis(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1,3-bis(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2cccc(SC)c2)c1.
What is the InChIKey of 1,3-bis(3-methylsulfanylphenyl)thiourea?
The InChIKey is UIVVQGMMAHRCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S3/c1-19-13-7-3-5-11(9-13)16-15(18)17-12-6-4-8-14(10-12)20-2/h3-10H,1-2H3,(H2,16,17,18).
What are the key properties of 1,3-bis(3-methylsulfanylphenyl)thiourea?
1,3-bis(3-methylsulfanylphenyl)thiourea has a molecular weight of 320.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2731251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).