2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

C14H19N3OS — CID 102889120

IUPAC2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCCN(Cc2ccccc2C(N)=S)CC1=O
InChIInChI=1S/C14H19N3OS/c1-16-7-4-8-17(10-13(16)18)9-11-5-2-3-6-12(11)14(15)19/h2-3,5-6H,4,7-10H2,1H3,(H2,15,19)
InChIKeyPIZYSECFJJWJHV-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.98
Rot. Bonds3

About 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 102889120) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID102889120
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCCN(Cc2ccccc2C(N)=S)CC1=O
InChIInChI=1S/C14H19N3OS/c1-16-7-4-8-17(10-13(16)18)9-11-5-2-3-6-12(11)14(15)19/h2-3,5-6H,4,7-10H2,1H3,(H2,15,19)
InChIKeyPIZYSECFJJWJHV-UHFFFAOYSA-N
XLogP0.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.98
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

2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889138
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 62368620
4-[[2-(ethylamino)-3-pyridinyl]methyl]-1-methyl-1,4-diazepan-2-one
CID 102892610

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (CID 102889120) is 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is CN1CCCN(Cc2ccccc2C(N)=S)CC1=O.
What is the InChIKey of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is PIZYSECFJJWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-16-7-4-8-17(10-13(16)18)9-11-5-2-3-6-12(11)14(15)19/h2-3,5-6H,4,7-10H2,1H3,(H2,15,19).
What are the key properties of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 277.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102889120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).