1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea

C10H14N2S2 — CID 971713

IUPAC1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)N(C)C)c1
InChIInChI=1S/C10H14N2S2/c1-12(2)10(13)11-8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,11,13)
InChIKeyWZZFYSVFEKTMOD-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.67
Rot. Bonds2

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

1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 971713) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea
PubChem CID971713
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)N(C)C)c1
InChIInChI=1S/C10H14N2S2/c1-12(2)10(13)11-8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,11,13)
InChIKeyWZZFYSVFEKTMOD-UHFFFAOYSA-N
XLogP2.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-phenylthiourea
CID 698294
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
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
1,3-Dimethyl-1-phenylthiourea
CID 852750
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 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea (CID 971713) is 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)N(C)C)c1.
What is the InChIKey of 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is WZZFYSVFEKTMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-12(2)10(13)11-8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,11,13).
What are the key properties of 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea?
1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 226.37 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 971713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).