N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide

C17H26N2OS — CID 134129931

IUPACN-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide
SMILESO=C(NCCNCCSc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H26N2OS/c20-17(15-7-3-1-4-8-15)19-12-11-18-13-14-21-16-9-5-2-6-10-16/h2,5-6,9-10,15,18H,1,3-4,7-8,11-14H2,(H,19,20)
InChIKeyGOHHILRYUWDDDU-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.06
Rot. Bonds8

About N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide

N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide (PubChem CID 134129931) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide
PubChem CID134129931
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide
SMILESO=C(NCCNCCSc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H26N2OS/c20-17(15-7-3-1-4-8-15)19-12-11-18-13-14-21-16-9-5-2-6-10-16/h2,5-6,9-10,15,18H,1,3-4,7-8,11-14H2,(H,19,20)
InChIKeyGOHHILRYUWDDDU-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide (CID 134129931) is N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide is O=C(NCCNCCSc1ccccc1)C1CCCCC1.
What is the InChIKey of N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide?
The InChIKey is GOHHILRYUWDDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c20-17(15-7-3-1-4-8-15)19-12-11-18-13-14-21-16-9-5-2-6-10-16/h2,5-6,9-10,15,18H,1,3-4,7-8,11-14H2,(H,19,20).
What are the key properties of N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide?
N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide has a molecular weight of 306.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 134129931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).