4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline

C30H35N5O2S — CID 142027416

IUPAC4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline
SMILESCNc1cccc(SC)c1.NC(N)=NC(=O)c1ccc(CN(C=O)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C22H24N4O2.C8H11NS/c23-22(24)25-21(28)19-8-6-16(7-9-19)14-26(15-27)20-12-10-18(11-13-20)17-4-2-1-3-5-17;1-9-7-4-3-5-8(6-7)10-2/h4,6-13,15H,1-3,5,14H2,(H4,23,24,25,28);3-6,9H,1-2H3
InChIKeyLAOUITXGCBINBD-UHFFFAOYSA-N
MW529.71 g/mol
LogP5.67
Rot. Bonds8

About 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline

4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline (PubChem CID 142027416) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline.

Molecular Properties

Compound Name4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline
PubChem CID142027416
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline
SMILESCNc1cccc(SC)c1.NC(N)=NC(=O)c1ccc(CN(C=O)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C22H24N4O2.C8H11NS/c23-22(24)25-21(28)19-8-6-16(7-9-19)14-26(15-27)20-12-10-18(11-13-20)17-4-2-1-3-5-17;1-9-7-4-3-5-8(6-7)10-2/h4,6-13,15H,1-3,5,14H2,(H4,23,24,25,28);3-6,9H,1-2H3
InChIKeyLAOUITXGCBINBD-UHFFFAOYSA-N
XLogP5.67
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide
CID 142027144
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
1-(3-methylsulfanylphenyl)cycloheptene
CID 175668826
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526560
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide
CID 142027215
4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549809
3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 10120867
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090
2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide
CID 63589779
[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium
CID 142027566
N-methyl-4-[(3-methylsulfanylanilino)methyl]benzamide
CID 60961432

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline?
The IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline (CID 142027416) is 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline.
What is the SMILES notation for 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline?
The canonical SMILES for 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline is CNc1cccc(SC)c1.NC(N)=NC(=O)c1ccc(CN(C=O)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline?
The InChIKey is LAOUITXGCBINBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C8H11NS/c23-22(24)25-21(28)19-8-6-16(7-9-19)14-26(15-27)20-12-10-18(11-13-20)17-4-2-1-3-5-17;1-9-7-4-3-5-8(6-7)10-2/h4,6-13,15H,1-3,5,14H2,(H4,23,24,25,28);3-6,9H,1-2H3.
What are the key properties of 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline?
4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline has a molecular weight of 529.71 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline is sourced from PubChem (CID 142027416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).