1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide

C15H19ClN2OS — CID 80589204

IUPAC1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCc2ccc(Cl)cc2)(C(N)=S)C1
InChIInChI=1S/C15H19ClN2OS/c1-10-8-15(9-10,13(17)20)14(19)18-7-6-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyWSJTXFYDSWQOPR-UHFFFAOYSA-N
MW310.85 g/mol
LogP2.70
Rot. Bonds5

About 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 80589204) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
PubChem CID80589204
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCc2ccc(Cl)cc2)(C(N)=S)C1
InChIInChI=1S/C15H19ClN2OS/c1-10-8-15(9-10,13(17)20)14(19)18-7-6-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyWSJTXFYDSWQOPR-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 52.70
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-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455
1-N-[2-(4-chlorophenyl)ethyl]-1-N'-(2-methylpropyl)cyclopropane-1,1-dicarboxamide
CID 108971222
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclobutane-1-carboxamide
CID 81172071
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 39058425
N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 61380460
(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 2229042
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
1-carbamothioyl-3-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 80589727
1-carbamothioyl-3-methyl-N-(2,2,3,3-tetrafluoropropyl)cyclobutane-1-carboxamide
CID 106292820
1-carbamothioyl-N-[(2-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592963
1-(aminomethyl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80587190
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide (CID 80589204) is 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NCCc2ccc(Cl)cc2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is WSJTXFYDSWQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-10-8-15(9-10,13(17)20)14(19)18-7-6-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 310.85 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).