N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide

C21H32N2OS — CID 142939759

IUPACN-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide
SMILESC/C=N/c1ccc(CCCNC(=O)C2(CCC)CCCCC2)cc1S
InChIInChI=1S/C21H32N2OS/c1-3-12-21(13-6-5-7-14-21)20(24)23-15-8-9-17-10-11-18(22-4-2)19(25)16-17/h4,10-11,16,25H,3,5-9,12-15H2,1-2H3,(H,23,24)/b22-4+
InChIKeyDWAWPQAFWQWCBR-LKNXVUQUSA-N
MW360.57 g/mol
LogP5.50
Rot. Bonds8

About N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide

N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide (PubChem CID 142939759) has the molecular formula C21H32N2OS and a molecular weight of 360.57 g/mol. Its IUPAC name is N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide
PubChem CID142939759
Molecular FormulaC21H32N2OS
Molecular Weight360.57 g/mol
Exact Mass360.22
IUPAC NameN-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide
SMILESC/C=N/c1ccc(CCCNC(=O)C2(CCC)CCCCC2)cc1S
InChIInChI=1S/C21H32N2OS/c1-3-12-21(13-6-5-7-14-21)20(24)23-15-8-9-17-10-11-18(22-4-2)19(25)16-17/h4,10-11,16,25H,3,5-9,12-15H2,1-2H3,(H,23,24)/b22-4+
InChIKeyDWAWPQAFWQWCBR-LKNXVUQUSA-N
XLogP5.50
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide (CID 142939759) is N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide is C/C=N/c1ccc(CCCNC(=O)C2(CCC)CCCCC2)cc1S.
What is the InChIKey of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide?
The InChIKey is DWAWPQAFWQWCBR-LKNXVUQUSA-N. The full InChI is InChI=1S/C21H32N2OS/c1-3-12-21(13-6-5-7-14-21)20(24)23-15-8-9-17-10-11-18(22-4-2)19(25)16-17/h4,10-11,16,25H,3,5-9,12-15H2,1-2H3,(H,23,24)/b22-4+.
What are the key properties of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide?
N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide has a molecular weight of 360.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 142939759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).