4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide

C16H22ClN3OS — CID 3773187

IUPAC4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3OS/c1-13(21)19-9-2-10-20(12-11-19)16(22)18-8-7-14-3-5-15(17)6-4-14/h3-6H,2,7-12H2,1H3,(H,18,22)
InChIKeyQVQWMLHHFQFOSM-UHFFFAOYSA-N
MW339.89 g/mol
LogP2.31
Rot. Bonds3

About 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide

4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide (PubChem CID 3773187) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
PubChem CID3773187
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3OS/c1-13(21)19-9-2-10-20(12-11-19)16(22)18-8-7-14-3-5-15(17)6-4-14/h3-6H,2,7-12H2,1H3,(H,18,22)
InChIKeyQVQWMLHHFQFOSM-UHFFFAOYSA-N
XLogP2.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 4994179
N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
CID 3742317
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
5-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 109231183
2-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109303008
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
2-[2-(4-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 60672436
N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 58602676
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 58602674

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide (CID 3773187) is 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide is CC(=O)N1CCCN(C(=S)NCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is QVQWMLHHFQFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-13(21)19-9-2-10-20(12-11-19)16(22)18-8-7-14-3-5-15(17)6-4-14/h3-6H,2,7-12H2,1H3,(H,18,22).
What are the key properties of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide?
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 339.89 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3773187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).