1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide

C20H33NOS — CID 163563837

IUPAC1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
SMILESCCCC(CCC)C1(C(=O)NC2CC=CC=C2S)CCCCC1
InChIInChI=1S/C20H33NOS/c1-3-10-16(11-4-2)20(14-8-5-9-15-20)19(22)21-17-12-6-7-13-18(17)23/h6-7,13,16-17,23H,3-5,8-12,14-15H2,1-2H3,(H,21,22)
InChIKeyFTMQDOURAMKFHI-UHFFFAOYSA-N
MW335.56 g/mol
LogP5.41
Rot. Bonds7

About 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide

1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide (PubChem CID 163563837) has the molecular formula C20H33NOS and a molecular weight of 335.56 g/mol. Its IUPAC name is 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
PubChem CID163563837
Molecular FormulaC20H33NOS
Molecular Weight335.56 g/mol
Exact Mass335.23
IUPAC Name1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
SMILESCCCC(CCC)C1(C(=O)NC2CC=CC=C2S)CCCCC1
InChIInChI=1S/C20H33NOS/c1-3-10-16(11-4-2)20(14-8-5-9-15-20)19(22)21-17-12-6-7-13-18(17)23/h6-7,13,16-17,23H,3-5,8-12,14-15H2,1-2H3,(H,21,22)
InChIKeyFTMQDOURAMKFHI-UHFFFAOYSA-N
XLogP5.41
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide (CID 163563837) is 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide is CCCC(CCC)C1(C(=O)NC2CC=CC=C2S)CCCCC1.
What is the InChIKey of 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
The InChIKey is FTMQDOURAMKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NOS/c1-3-10-16(11-4-2)20(14-8-5-9-15-20)19(22)21-17-12-6-7-13-18(17)23/h6-7,13,16-17,23H,3-5,8-12,14-15H2,1-2H3,(H,21,22).
What are the key properties of 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide has a molecular weight of 335.56 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-N-(2-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 163563837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).