2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide

C14H22N2O2S — CID 61122328

IUPAC2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide
SMILESNC(=S)C(C1CCCCC1)N1C(=O)CCCCC1=O
InChIInChI=1S/C14H22N2O2S/c15-14(19)13(10-6-2-1-3-7-10)16-11(17)8-4-5-9-12(16)18/h10,13H,1-9H2,(H2,15,19)
InChIKeyZRJQRSGRPIGCKJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.15
Rot. Bonds3

About 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide

2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide (PubChem CID 61122328) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide
PubChem CID61122328
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide
SMILESNC(=S)C(C1CCCCC1)N1C(=O)CCCCC1=O
InChIInChI=1S/C14H22N2O2S/c15-14(19)13(10-6-2-1-3-7-10)16-11(17)8-4-5-9-12(16)18/h10,13H,1-9H2,(H2,15,19)
InChIKeyZRJQRSGRPIGCKJ-UHFFFAOYSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide?
The IUPAC name of 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide (CID 61122328) is 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide.
What is the SMILES notation for 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide?
The canonical SMILES for 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide is NC(=S)C(C1CCCCC1)N1C(=O)CCCCC1=O.
What is the InChIKey of 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide?
The InChIKey is ZRJQRSGRPIGCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c15-14(19)13(10-6-2-1-3-7-10)16-11(17)8-4-5-9-12(16)18/h10,13H,1-9H2,(H2,15,19).
What are the key properties of 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide?
2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide has a molecular weight of 282.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(2,7-dioxoazepan-1-yl)ethanethioamide is sourced from PubChem (CID 61122328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).