3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene

C24H38ClNS — CID 144520267

IUPAC3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C=CC.C=C(Nc1ccc(C)c(Cl)c1)/C(C)=C/C.CS
InChIInChI=1S/C13H16ClN.C6H10.C4H8.CH4S/c1-5-9(2)11(4)15-12-7-6-10(3)13(14)8-12;1-4-5-6(2)3;1-4(2)3;1-2/h5-8,15H,4H2,1-3H3;4-5H,2H2,1,3H3;1H2,2-3H3;2H,1H3/b9-5+;;;
InChIKeyZELIBHXQGZQNCQ-GONNCMOWSA-N
MW408.10 g/mol
LogP8.81
Rot. Bonds4

About 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene

3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene (PubChem CID 144520267) has the molecular formula C24H38ClNS and a molecular weight of 408.10 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene
PubChem CID144520267
Molecular FormulaC24H38ClNS
Molecular Weight408.10 g/mol
Exact Mass407.24
IUPAC Name3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C=CC.C=C(Nc1ccc(C)c(Cl)c1)/C(C)=C/C.CS
InChIInChI=1S/C13H16ClN.C6H10.C4H8.CH4S/c1-5-9(2)11(4)15-12-7-6-10(3)13(14)8-12;1-4-5-6(2)3;1-4(2)3;1-2/h5-8,15H,4H2,1-3H3;4-5H,2H2,1,3H3;1H2,2-3H3;2H,1H3/b9-5+;;;
InChIKeyZELIBHXQGZQNCQ-GONNCMOWSA-N
XLogP8.81
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.10
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
3-chloro-N-ethenyl-4-methylaniline
CID 143627294
N-(3-chloro-4-methylphenyl)-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108968011
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
(E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane
CID 143338928
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
5-acetamido-2-chloro-N-(3-chloro-4-methylphenyl)benzamide
CID 885622
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene?
The IUPAC name of 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene (CID 144520267) is 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene.
What is the SMILES notation for 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene?
The canonical SMILES for 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene is C=C(C)C.C=C(C)C=CC.C=C(Nc1ccc(C)c(Cl)c1)/C(C)=C/C.CS.
What is the InChIKey of 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene?
The InChIKey is ZELIBHXQGZQNCQ-GONNCMOWSA-N. The full InChI is InChI=1S/C13H16ClN.C6H10.C4H8.CH4S/c1-5-9(2)11(4)15-12-7-6-10(3)13(14)8-12;1-4-5-6(2)3;1-4(2)3;1-2/h5-8,15H,4H2,1-3H3;4-5H,2H2,1,3H3;1H2,2-3H3;2H,1H3/b9-5+;;;.
What are the key properties of 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene?
3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene has a molecular weight of 408.10 g/mol, XLogP of 8.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene is sourced from PubChem (CID 144520267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).