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

C22H35N3O2S — CID 142939758

IUPACN-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide
SMILESC/C=N/c1ccc(CCCNC(=O)C2(CCC)CCCCC2)cc1S.NC=O
InChIInChI=1S/C21H32N2OS.CH3NO/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;2-1-3/h4,10-11,16,25H,3,5-9,12-15H2,1-2H3,(H,23,24);1H,(H2,2,3)/b22-4+;
InChIKeyUCIMNCVGUJEIJS-POSJTTDCSA-N
MW405.61 g/mol
LogP4.60
Rot. Bonds8

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

N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide (PubChem CID 142939758) has the molecular formula C22H35N3O2S and a molecular weight of 405.61 g/mol. Its IUPAC name is N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide.

Molecular Properties

Compound NameN-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide
PubChem CID142939758
Molecular FormulaC22H35N3O2S
Molecular Weight405.61 g/mol
Exact Mass405.24
IUPAC NameN-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide
SMILESC/C=N/c1ccc(CCCNC(=O)C2(CCC)CCCCC2)cc1S.NC=O
InChIInChI=1S/C21H32N2OS.CH3NO/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;2-1-3/h4,10-11,16,25H,3,5-9,12-15H2,1-2H3,(H,23,24);1H,(H2,2,3)/b22-4+;
InChIKeyUCIMNCVGUJEIJS-POSJTTDCSA-N
XLogP4.60
TPSA84.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide?
The IUPAC name of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide (CID 142939758) is N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide.
What is the SMILES notation for N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide?
The canonical SMILES for N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide is C/C=N/c1ccc(CCCNC(=O)C2(CCC)CCCCC2)cc1S.NC=O.
What is the InChIKey of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide?
The InChIKey is UCIMNCVGUJEIJS-POSJTTDCSA-N. The full InChI is InChI=1S/C21H32N2OS.CH3NO/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;2-1-3/h4,10-11,16,25H,3,5-9,12-15H2,1-2H3,(H,23,24);1H,(H2,2,3)/b22-4+;.
What are the key properties of N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide?
N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide has a molecular weight of 405.61 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide is sourced from PubChem (CID 142939758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).