1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide

C13H24N2OS — CID 80589978

IUPAC1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
SMILESCCC(C)C(C)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2OS/c1-5-9(3)10(4)15-12(16)13(11(14)17)6-8(2)7-13/h8-10H,5-7H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyJBXKCHLWFXVYAV-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.24
Rot. Bonds5

About 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide (PubChem CID 80589978) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
PubChem CID80589978
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
SMILESCCC(C)C(C)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2OS/c1-5-9(3)10(4)15-12(16)13(11(14)17)6-8(2)7-13/h8-10H,5-7H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyJBXKCHLWFXVYAV-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.24
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-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
CID 80597390
1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
CID 80592713
1-carbamothioyl-3-methyl-N-(2-methylbutyl)cyclobutane-1-carboxamide
CID 80590120
1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 113494785
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
CID 80590232
1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide
CID 106329041
1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 80588951
1-carbamothioyl-N-(3-ethylpentan-2-yl)cyclohexane-1-carboxamide
CID 63836744
1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide
CID 107815240
1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80589884
1-carbamothioyl-N-(cyclohexylmethyl)-3-methylcyclobutane-1-carboxamide
CID 80593156
1-carbamothioyl-N-(3-methylbutan-2-yl)cyclopropane-1-carboxamide
CID 80592521

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide (CID 80589978) is 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide is CCC(C)C(C)NC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide?
The InChIKey is JBXKCHLWFXVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-5-9(3)10(4)15-12(16)13(11(14)17)6-8(2)7-13/h8-10H,5-7H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of 1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 256.41 g/mol, XLogP of 2.24, 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-(3-methylpentan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).