1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide

C13H16N2O2S — CID 80591589

IUPAC1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C13H16N2O2S/c1-8-3-4-10(17-2)9(7-8)15-12(16)13(5-6-13)11(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBMYRVDLNPRLKDK-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.01
Rot. Bonds4

About 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide

1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 80591589) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
PubChem CID80591589
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C13H16N2O2S/c1-8-3-4-10(17-2)9(7-8)15-12(16)13(5-6-13)11(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBMYRVDLNPRLKDK-UHFFFAOYSA-N
XLogP2.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.01
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

N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80588952
1-N'-(2,5-dimethoxyphenyl)-1-N-(2,5-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981334
1-N'-(5-chloro-2-methylphenyl)-1-N-(2-methoxy-5-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982691
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
1-N'-(2,5-dimethoxyphenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980885
1-N'-(2-methoxy-5-methylphenyl)-1-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108983207
1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea
CID 44725083
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
1-N-(furan-2-ylmethyl)-1-N'-(2-methoxy-5-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974666

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide (CID 80591589) is 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide is COc1ccc(C)cc1NC(=O)C1(C(N)=S)CC1.
What is the InChIKey of 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is BMYRVDLNPRLKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-3-4-10(17-2)9(7-8)15-12(16)13(5-6-13)11(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80591589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).