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

C13H24N2OS — CID 106329041

IUPAC1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide
SMILESCCC(C)(CC)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2OS/c1-5-12(4,6-2)15-11(16)13(10(14)17)7-9(3)8-13/h9H,5-8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyHNNHCESMBDOACD-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.38
Rot. Bonds5

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

1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide (PubChem CID 106329041) 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-3-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide
PubChem CID106329041
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide
SMILESCCC(C)(CC)NC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2OS/c1-5-12(4,6-2)15-11(16)13(10(14)17)7-9(3)8-13/h9H,5-8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyHNNHCESMBDOACD-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide (CID 106329041) is 1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide is CCC(C)(CC)NC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide?
The InChIKey is HNNHCESMBDOACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-5-12(4,6-2)15-11(16)13(10(14)17)7-9(3)8-13/h9H,5-8H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of 1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide has a molecular weight of 256.41 g/mol, XLogP of 2.38, 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-3-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 106329041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).