4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide

C15H20ClN3OS — CID 3550646

IUPAC4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)Nc2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H20ClN3OS/c1-11-4-5-14(13(16)10-11)17-15(21)19-7-3-6-18(8-9-19)12(2)20/h4-5,10H,3,6-9H2,1-2H3,(H,17,21)
InChIKeyYIWKUQXMYARXQE-UHFFFAOYSA-N
MW325.87 g/mol
LogP2.90
Rot. Bonds1

About 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide

4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3550646) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
PubChem CID3550646
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)Nc2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H20ClN3OS/c1-11-4-5-14(13(16)10-11)17-15(21)19-7-3-6-18(8-9-19)12(2)20/h4-5,10H,3,6-9H2,1-2H3,(H,17,21)
InChIKeyYIWKUQXMYARXQE-UHFFFAOYSA-N
XLogP2.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-acetyl-N-(2-chloro-4-methylphenyl)-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

N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3807205
1-[4-(2-chloro-4-methylanilino)piperidin-1-yl]ethanone
CID 43772607
N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3267098
N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
CID 4073443
N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3589164
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
N-(2-chloro-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17148611
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide (CID 3550646) is 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide is CC(=O)N1CCCN(C(=S)Nc2ccc(C)cc2Cl)CC1.
What is the InChIKey of 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is YIWKUQXMYARXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-11-4-5-14(13(16)10-11)17-15(21)19-7-3-6-18(8-9-19)12(2)20/h4-5,10H,3,6-9H2,1-2H3,(H,17,21).
What are the key properties of 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide?
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 325.87 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3550646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).