1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide

C14H17ClN2OS — CID 80590057

IUPAC1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
SMILESCN(Cc1ccccc1Cl)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H17ClN2OS/c1-17(9-10-5-2-3-6-11(10)15)13(18)14(12(16)19)7-4-8-14/h2-3,5-6H,4,7-9H2,1H3,(H2,16,19)
InChIKeyDONIKCOFFBQJAR-UHFFFAOYSA-N
MW296.82 g/mol
LogP2.75
Rot. Bonds4

About 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide (PubChem CID 80590057) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
PubChem CID80590057
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
SMILESCN(Cc1ccccc1Cl)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H17ClN2OS/c1-17(9-10-5-2-3-6-11(10)15)13(18)14(12(16)19)7-4-8-14/h2-3,5-6H,4,7-9H2,1H3,(H2,16,19)
InChIKeyDONIKCOFFBQJAR-UHFFFAOYSA-N
XLogP2.75
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-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-[(2-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80589290
1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80589192
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80588928
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80589205
N-[(2-chlorophenyl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
CID 55465609
1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62095246
1-carbamothioyl-N-methyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 80591313
N-[(2-chlorophenyl)methyl]-N-methylpiperidine-1-carboxamide
CID 115578615
1-(aminomethyl)-N-[(2,3-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 115437487
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
2-(2-aminophenyl)-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 61117245

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide (CID 80590057) is 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide is CN(Cc1ccccc1Cl)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
The InChIKey is DONIKCOFFBQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-17(9-10-5-2-3-6-11(10)15)13(18)14(12(16)19)7-4-8-14/h2-3,5-6H,4,7-9H2,1H3,(H2,16,19).
What are the key properties of 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide has a molecular weight of 296.82 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80590057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).