1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide

C12H22N2OS — CID 80592713

IUPAC1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
SMILESCCCC(C)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2OS/c1-4-5-9(3)14-11(15)12(10(13)16)6-8(2)7-12/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyWJDYERUWYUKPPC-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.99
Rot. Bonds5

About 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide (PubChem CID 80592713) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
PubChem CID80592713
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
SMILESCCCC(C)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2OS/c1-4-5-9(3)14-11(15)12(10(13)16)6-8(2)7-12/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyWJDYERUWYUKPPC-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-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-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
CID 80589978
1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 113494785
1-carbamothioyl-3-methyl-N-(2-methylbutyl)cyclobutane-1-carboxamide
CID 80590120
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80597541
1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide
CID 80589844
1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide
CID 107815240
1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide
CID 106329041
1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80589555
1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 80588951
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
CID 80590232
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 80590199
1-carbamothioyl-3-methyl-N-(2,2,3,3-tetrafluoropropyl)cyclobutane-1-carboxamide
CID 106292820

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide (CID 80592713) is 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide is CCCC(C)NC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide?
The InChIKey is WJDYERUWYUKPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-4-5-9(3)14-11(15)12(10(13)16)6-8(2)7-12/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,15).
What are the key properties of 1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide has a molecular weight of 242.39 g/mol, XLogP of 1.99, 5 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-pentan-2-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 80592713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).