4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide

C16H23N3OS — CID 114481866

IUPAC4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCC(=O)N1CCCN(Cc2ccc(C(N)=S)cc2C)CC1
InChIInChI=1S/C16H23N3OS/c1-12-10-14(16(17)21)4-5-15(12)11-18-6-3-7-19(9-8-18)13(2)20/h4-5,10H,3,6-9,11H2,1-2H3,(H2,17,21)
InChIKeyTYVIRABAXPVWFQ-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.68
Rot. Bonds3

About 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide

4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481866) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
PubChem CID114481866
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCC(=O)N1CCCN(Cc2ccc(C(N)=S)cc2C)CC1
InChIInChI=1S/C16H23N3OS/c1-12-10-14(16(17)21)4-5-15(12)11-18-6-3-7-19(9-8-18)13(2)20/h4-5,10H,3,6-9,11H2,1-2H3,(H2,17,21)
InChIKeyTYVIRABAXPVWFQ-UHFFFAOYSA-N
XLogP1.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 114481717
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide (CID 114481866) is 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide is CC(=O)N1CCCN(Cc2ccc(C(N)=S)cc2C)CC1.
What is the InChIKey of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is TYVIRABAXPVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12-10-14(16(17)21)4-5-15(12)11-18-6-3-7-19(9-8-18)13(2)20/h4-5,10H,3,6-9,11H2,1-2H3,(H2,17,21).
What are the key properties of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide?
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 305.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).