1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea

C12H18N2S2 — CID 2797640

IUPAC1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C12H18N2S2/c1-12(2,3)14-11(15)13-9-6-5-7-10(8-9)16-4/h5-8H,1-4H3,(H2,13,14,15)
InChIKeyZXWSKGWHRDUAJK-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.49
Rot. Bonds2

About 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea

1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2797640) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2797640
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C12H18N2S2/c1-12(2,3)14-11(15)13-9-6-5-7-10(8-9)16-4/h5-8H,1-4H3,(H2,13,14,15)
InChIKeyZXWSKGWHRDUAJK-UHFFFAOYSA-N
XLogP3.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(2-mercaptophenyl)-4,4,6-trimethyl-
CID 3048646

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea (CID 2797640) is 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is ZXWSKGWHRDUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-12(2,3)14-11(15)13-9-6-5-7-10(8-9)16-4/h5-8H,1-4H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea?
1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 254.42 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2797640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).