2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide

C12H14Cl2N2OS — CID 110193000

IUPAC2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide
SMILESCSCCC(/N=C/c1ccc(Cl)c(Cl)c1)C(N)=O
InChIInChI=1S/C12H14Cl2N2OS/c1-18-5-4-11(12(15)17)16-7-8-2-3-9(13)10(14)6-8/h2-3,6-7,11H,4-5H2,1H3,(H2,15,17)/b16-7+
InChIKeyWMGHEOSHQQUCMQ-FRKPEAEDSA-N
MW305.23 g/mol
LogP3.02
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide

2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide (PubChem CID 110193000) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide
PubChem CID110193000
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide
SMILESCSCCC(/N=C/c1ccc(Cl)c(Cl)c1)C(N)=O
InChIInChI=1S/C12H14Cl2N2OS/c1-18-5-4-11(12(15)17)16-7-8-2-3-9(13)10(14)6-8/h2-3,6-7,11H,4-5H2,1H3,(H2,15,17)/b16-7+
InChIKeyWMGHEOSHQQUCMQ-FRKPEAEDSA-N
XLogP3.02
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide 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

2-[(3,4-dichlorophenyl)methylideneamino]propanoic acid
CID 22236669
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
(3,4-dichlorophenyl)methylidenehydrazine
CID 3297701
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 110525431
2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid
CID 130167282
ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198
(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 98573534
ethyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 6861622
(Z)-1-(3,4-dichlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]methanimine
CID 6108687
methyl 2-[(4-chlorophenyl)methylideneamino]-3-hydroxypropanoate
CID 86171147
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 25141714

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide (CID 110193000) is 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide is CSCCC(/N=C/c1ccc(Cl)c(Cl)c1)C(N)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide?
The InChIKey is WMGHEOSHQQUCMQ-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c1-18-5-4-11(12(15)17)16-7-8-2-3-9(13)10(14)6-8/h2-3,6-7,11H,4-5H2,1H3,(H2,15,17)/b16-7+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide?
2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide has a molecular weight of 305.23 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 110193000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).