1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide

C14H18N2O3S — CID 80591866

IUPAC1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C(N)=S)CCC2)cc1OC
InChIInChI=1S/C14H18N2O3S/c1-18-10-5-4-9(8-11(10)19-2)16-13(17)14(12(15)20)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,20)(H,16,17)
InChIKeyKPBQXBYSGUSOBX-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.10
Rot. Bonds5

About 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide (PubChem CID 80591866) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
PubChem CID80591866
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C(N)=S)CCC2)cc1OC
InChIInChI=1S/C14H18N2O3S/c1-18-10-5-4-9(8-11(10)19-2)16-13(17)14(12(15)20)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,20)(H,16,17)
InChIKeyKPBQXBYSGUSOBX-UHFFFAOYSA-N
XLogP2.10
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-carbamothioyl-N-(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
1-amino-N-(3,4-dimethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119263106
1-cyano-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 78994979
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
N-(3,4-dimethoxyphenyl)-1-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974020
N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80588952
1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 29240913
1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
CID 80593446
N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919300
(3,4-dimethoxyphenyl)urea
CID 21197430
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide (CID 80591866) is 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide is COc1ccc(NC(=O)C2(C(N)=S)CCC2)cc1OC.
What is the InChIKey of 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide?
The InChIKey is KPBQXBYSGUSOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-18-10-5-4-9(8-11(10)19-2)16-13(17)14(12(15)20)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,20)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80591866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).