N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide

C13H22N2O2S — CID 61118963

IUPACN-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide
SMILESCC1CCC(NC(=O)C2CCCO2)(C(N)=S)CC1
InChIInChI=1S/C13H22N2O2S/c1-9-4-6-13(7-5-9,12(14)18)15-11(16)10-3-2-8-17-10/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16)
InChIKeyATYDBHBJAOHIAG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.52
Rot. Bonds3

About N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide

N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide (PubChem CID 61118963) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide
PubChem CID61118963
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC NameN-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide
SMILESCC1CCC(NC(=O)C2CCCO2)(C(N)=S)CC1
InChIInChI=1S/C13H22N2O2S/c1-9-4-6-13(7-5-9,12(14)18)15-11(16)10-3-2-8-17-10/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16)
InChIKeyATYDBHBJAOHIAG-UHFFFAOYSA-N
XLogP1.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide?
The IUPAC name of N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide (CID 61118963) is N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide?
The canonical SMILES for N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide is CC1CCC(NC(=O)C2CCCO2)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide?
The InChIKey is ATYDBHBJAOHIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9-4-6-13(7-5-9,12(14)18)15-11(16)10-3-2-8-17-10/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide?
N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide has a molecular weight of 270.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-methylcyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 61118963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).