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

C16H22N2OS — CID 80592106

IUPAC1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccc(CN(C)C(=O)C2(C(N)=S)CC(C)C2)cc1
InChIInChI=1S/C16H22N2OS/c1-11-4-6-13(7-5-11)10-18(3)15(19)16(14(17)20)8-12(2)9-16/h4-7,12H,8-10H2,1-3H3,(H2,17,20)
InChIKeyXMWLEPJUIDNEOX-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.66
Rot. Bonds4

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

1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide (PubChem CID 80592106) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
PubChem CID80592106
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccc(CN(C)C(=O)C2(C(N)=S)CC(C)C2)cc1
InChIInChI=1S/C16H22N2OS/c1-11-4-6-13(7-5-11)10-18(3)15(19)16(14(17)20)8-12(2)9-16/h4-7,12H,8-10H2,1-3H3,(H2,17,20)
InChIKeyXMWLEPJUIDNEOX-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80588928
1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62095554
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592200
N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
CID 80591899
1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 80588951
N-benzyl-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
CID 80500969
1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide
CID 81056700
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 107625996
4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166815654
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592201
1-carbamothioyl-N-methyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80590042

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide (CID 80592106) is 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide is Cc1ccc(CN(C)C(=O)C2(C(N)=S)CC(C)C2)cc1.
What is the InChIKey of 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is XMWLEPJUIDNEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-4-6-13(7-5-11)10-18(3)15(19)16(14(17)20)8-12(2)9-16/h4-7,12H,8-10H2,1-3H3,(H2,17,20).
What are the key properties of 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80592106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).