1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide

C13H24N2OS2 — CID 112659640

IUPAC1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
SMILESCCC(CSC)N(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2OS2/c1-5-10(8-18-4)15(3)12(16)13(11(14)17)6-9(2)7-13/h9-10H,5-8H2,1-4H3,(H2,14,17)
InChIKeySUCYMZVMKSFCOP-UHFFFAOYSA-N
MW288.48 g/mol
LogP2.29
Rot. Bonds6

About 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide

1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide (PubChem CID 112659640) has the molecular formula C13H24N2OS2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
PubChem CID112659640
Molecular FormulaC13H24N2OS2
Molecular Weight288.48 g/mol
Exact Mass288.13
IUPAC Name1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
SMILESCCC(CSC)N(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2OS2/c1-5-10(8-18-4)15(3)12(16)13(11(14)17)6-9(2)7-13/h9-10H,5-8H2,1-4H3,(H2,14,17)
InChIKeySUCYMZVMKSFCOP-UHFFFAOYSA-N
XLogP2.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80589884
1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 113494785
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 103955283
1-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 112659192
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80589711
1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80589060
N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclopropanecarboxamide
CID 112551625
2-amino-N,1-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 112659221
4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 112659666
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126
1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80590089
1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80590391

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide (CID 112659640) is 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide is CCC(CSC)N(C)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
The InChIKey is SUCYMZVMKSFCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS2/c1-5-10(8-18-4)15(3)12(16)13(11(14)17)6-9(2)7-13/h9-10H,5-8H2,1-4H3,(H2,14,17).
What are the key properties of 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 288.48 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 112659640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).