4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide

C15H19Cl2N3OS — CID 3866070

IUPAC4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H19Cl2N3OS/c1-11(21)19-5-2-6-20(8-7-19)15(22)18-10-12-3-4-13(16)14(17)9-12/h3-4,9H,2,5-8,10H2,1H3,(H,18,22)
InChIKeyWKUNWFSCUDACSO-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.92
Rot. Bonds2

About 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide

4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide (PubChem CID 3866070) has the molecular formula C15H19Cl2N3OS and a molecular weight of 360.31 g/mol. Its IUPAC name is 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
PubChem CID3866070
Molecular FormulaC15H19Cl2N3OS
Molecular Weight360.31 g/mol
Exact Mass359.06
IUPAC Name4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H19Cl2N3OS/c1-11(21)19-5-2-6-20(8-7-19)15(22)18-10-12-3-4-13(16)14(17)9-12/h3-4,9H,2,5-8,10H2,1H3,(H,18,22)
InChIKeyWKUNWFSCUDACSO-UHFFFAOYSA-N
XLogP2.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide 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

4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 3754161
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
CID 3773187
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide
CID 122603688
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide (CID 3866070) is 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide is CC(=O)N1CCCN(C(=S)NCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is WKUNWFSCUDACSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3OS/c1-11(21)19-5-2-6-20(8-7-19)15(22)18-10-12-3-4-13(16)14(17)9-12/h3-4,9H,2,5-8,10H2,1H3,(H,18,22).
What are the key properties of 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 360.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).