N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide

C15H26N2O2S — CID 62212997

IUPACN-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide
SMILESCCC1CCC(NC(=O)C2CCCCO2)(C(N)=S)CC1
InChIInChI=1S/C15H26N2O2S/c1-2-11-6-8-15(9-7-11,14(16)20)17-13(18)12-5-3-4-10-19-12/h11-12H,2-10H2,1H3,(H2,16,20)(H,17,18)
InChIKeyIKOOJRNHEIDQSB-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.30
Rot. Bonds4

About N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide

N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide (PubChem CID 62212997) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide
PubChem CID62212997
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameN-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide
SMILESCCC1CCC(NC(=O)C2CCCCO2)(C(N)=S)CC1
InChIInChI=1S/C15H26N2O2S/c1-2-11-6-8-15(9-7-11,14(16)20)17-13(18)12-5-3-4-10-19-12/h11-12H,2-10H2,1H3,(H2,16,20)(H,17,18)
InChIKeyIKOOJRNHEIDQSB-UHFFFAOYSA-N
XLogP2.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.30
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-ethylcyclohexyl)oxane-2-carboxamide?
The IUPAC name of N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide (CID 62212997) is N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide?
The canonical SMILES for N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide is CCC1CCC(NC(=O)C2CCCCO2)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide?
The InChIKey is IKOOJRNHEIDQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-2-11-6-8-15(9-7-11,14(16)20)17-13(18)12-5-3-4-10-19-12/h11-12H,2-10H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide?
N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide has a molecular weight of 298.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-ethylcyclohexyl)oxane-2-carboxamide is sourced from PubChem (CID 62212997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).