4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide

C20H34N2O2S2 — CID 171722592

IUPAC4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide
SMILESO=C(NC1CCCCC1NC(=O)C1CCC(S)CC1)C1CCC(S)CC1
InChIInChI=1S/C20H34N2O2S2/c23-19(13-5-9-15(25)10-6-13)21-17-3-1-2-4-18(17)22-20(24)14-7-11-16(26)12-8-14/h13-18,25-26H,1-12H2,(H,21,23)(H,22,24)
InChIKeyKDBANWWARWZFLK-UHFFFAOYSA-N
MW398.64 g/mol
LogP3.51
Rot. Bonds4

About 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide

4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide (PubChem CID 171722592) has the molecular formula C20H34N2O2S2 and a molecular weight of 398.64 g/mol. Its IUPAC name is 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide
PubChem CID171722592
Molecular FormulaC20H34N2O2S2
Molecular Weight398.64 g/mol
Exact Mass398.21
IUPAC Name4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide
SMILESO=C(NC1CCCCC1NC(=O)C1CCC(S)CC1)C1CCC(S)CC1
InChIInChI=1S/C20H34N2O2S2/c23-19(13-5-9-15(25)10-6-13)21-17-3-1-2-4-18(17)22-20(24)14-7-11-16(26)12-8-14/h13-18,25-26H,1-12H2,(H,21,23)(H,22,24)
InChIKeyKDBANWWARWZFLK-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclooctanecarbonylamino)cyclohexyl]cyclooctanecarboxamide
CID 171722262
N-[(1S,2S)-2-hydroxycyclooctyl]cyclopropanecarboxamide
CID 146041512
4-methoxy-N-[2-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide
CID 171722184
N-(2-bromocyclohexyl)cycloheptanecarboxamide
CID 114311963
2-(cyclopentanecarbonylamino)cyclopentane-1-carboxylic acid
CID 64814347
N-(2-aminocyclopentyl)cyclopentanecarboxamide
CID 63251373
1-N,4-N-dicyclohexylcyclohexane-1,4-dicarboxamide
CID 2982201
N-[(1R,2R)-2-hydroxycyclohexyl]cyclopent-3-ene-1-carboxamide
CID 104927999
N-[2-(hydroxymethyl)cyclohexyl]cyclooctanecarboxamide
CID 103860474
N-(2-aminocyclopropyl)cyclohexanecarboxamide
CID 43593715
N-(2-tert-butylcyclohexyl)cyclobutanecarboxamide
CID 6466635
N-[2-(chloromethyl)cyclohexyl]cyclobutanecarboxamide
CID 106366933

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide (CID 171722592) is 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide is O=C(NC1CCCCC1NC(=O)C1CCC(S)CC1)C1CCC(S)CC1.
What is the InChIKey of 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide?
The InChIKey is KDBANWWARWZFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2S2/c23-19(13-5-9-15(25)10-6-13)21-17-3-1-2-4-18(17)22-20(24)14-7-11-16(26)12-8-14/h13-18,25-26H,1-12H2,(H,21,23)(H,22,24).
What are the key properties of 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide?
4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 398.64 g/mol, XLogP of 3.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-N-[2-[(4-sulfanylcyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 171722592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).