N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide

C16H28N2OS — CID 89073729

IUPACN-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide
SMILESCC(C)SNC1C=CC(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C16H28N2OS/c1-12(2)20-18-15-10-8-13(9-11-15)16(19)17-14-6-4-3-5-7-14/h8,10,12-15,18H,3-7,9,11H2,1-2H3,(H,17,19)
InChIKeyXRXDSTFONCKTMM-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.42
Rot. Bonds5

About N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide

N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide (PubChem CID 89073729) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide
PubChem CID89073729
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC NameN-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide
SMILESCC(C)SNC1C=CC(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C16H28N2OS/c1-12(2)20-18-15-10-8-13(9-11-15)16(19)17-14-6-4-3-5-7-14/h8,10,12-15,18H,3-7,9,11H2,1-2H3,(H,17,19)
InChIKeyXRXDSTFONCKTMM-UHFFFAOYSA-N
XLogP3.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide (CID 89073729) is N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide is CC(C)SNC1C=CC(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide?
The InChIKey is XRXDSTFONCKTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-12(2)20-18-15-10-8-13(9-11-15)16(19)17-14-6-4-3-5-7-14/h8,10,12-15,18H,3-7,9,11H2,1-2H3,(H,17,19).
What are the key properties of N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide?
N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide has a molecular weight of 296.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 89073729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).