1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide

C16H22N2OS — CID 80588951

IUPAC1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(C(N)=S)CC(C)C2)cc1
InChIInChI=1S/C16H22N2OS/c1-10-4-6-13(7-5-10)12(3)18-15(19)16(14(17)20)8-11(2)9-16/h4-7,11-12H,8-9H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyNWELKPIXBKUEPN-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.87
Rot. Bonds4

About 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide (PubChem CID 80588951) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
PubChem CID80588951
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(C(N)=S)CC(C)C2)cc1
InChIInChI=1S/C16H22N2OS/c1-10-4-6-13(7-5-10)12(3)18-15(19)16(14(17)20)8-11(2)9-16/h4-7,11-12H,8-9H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyNWELKPIXBKUEPN-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.87
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-carbamothioyl-3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80591552
1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide
CID 80589221
ethyl 3-methyl-1-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
CID 15577140
1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
CID 80592713
1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
CID 80589978
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
N'-[1-(4-methylphenyl)ethyl]oxamide
CID 69272528
1-carbamothioyl-3-methyl-N-(2-methylbutyl)cyclobutane-1-carboxamide
CID 80590120
1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
CID 107588762
N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 80589225

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide (CID 80588951) is 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide is Cc1ccc(C(C)NC(=O)C2(C(N)=S)CC(C)C2)cc1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is NWELKPIXBKUEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-10-4-6-13(7-5-10)12(3)18-15(19)16(14(17)20)8-11(2)9-16/h4-7,11-12H,8-9H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80588951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).