1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide

C13H15ClN2OS — CID 80589221

IUPAC1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2OS/c1-8(9-2-4-10(14)5-3-9)16-12(17)13(6-7-13)11(15)18/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,17)
InChIKeyPIXAYXXANTZSNG-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.58
Rot. Bonds4

About 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 80589221) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID80589221
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2OS/c1-8(9-2-4-10(14)5-3-9)16-12(17)13(6-7-13)11(15)18/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,17)
InChIKeyPIXAYXXANTZSNG-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.58
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

1-carbamothioyl-N-[1-(4-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 80590171
1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095918
N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 80589225
1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 80588951
1-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119685506
1-N'-[(1S)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
CID 68623726
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylpyrrolidine-3-carboxamide
CID 81354852
1-carbamothioyl-N-(3-methylbutan-2-yl)cyclopropane-1-carboxamide
CID 80592521
1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 106281487
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-propylpiperidine-4-carboxamide
CID 81357228

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide (CID 80589221) is 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide is CC(NC(=O)C1(C(N)=S)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is PIXAYXXANTZSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-8(9-2-4-10(14)5-3-9)16-12(17)13(6-7-13)11(15)18/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 282.80 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80589221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).