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

C12H22N2OS2 — CID 113494785

IUPAC1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
SMILESCCC(CSC)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2OS2/c1-4-9(7-17-3)14-11(15)12(10(13)16)5-8(2)6-12/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyWRWILJUJTIMPND-UHFFFAOYSA-N
MW274.45 g/mol
LogP1.95
Rot. Bonds6

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

1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide (PubChem CID 113494785) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
PubChem CID113494785
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
SMILESCCC(CSC)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2OS2/c1-4-9(7-17-3)14-11(15)12(10(13)16)5-8(2)6-12/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyWRWILJUJTIMPND-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutan-2-yl)cyclobutane-1-carboxamide
CID 105933748
1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
CID 106428800
1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
CID 114187687
4-Methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione
CID 155371365
2-carbamothioyl-N-methyl-N-(thiolan-3-yl)pentanamide
CID 61873493
2-carbamothioyl-N-cyclobutyl-2-propylpentanamide
CID 62414205
2-carbamothioyl-N-cyclobutylpentanamide
CID 62414396
2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide
CID 63957619
2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 63957838
2-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)pentanamide
CID 63958267
1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclopentane-1-carboxamide
CID 63958479
2-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)-2-propylpentanamide
CID 63958911

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide (CID 113494785) is 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide is CCC(CSC)NC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
The InChIKey is WRWILJUJTIMPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-4-9(7-17-3)14-11(15)12(10(13)16)5-8(2)6-12/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,15).
What are the key properties of 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 274.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 113494785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).