2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

C13H16ClN3OS — CID 102889111

IUPAC2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCN1CCCN(c2cccc(Cl)c2C(N)=S)CC1=O
InChIInChI=1S/C13H16ClN3OS/c1-16-6-3-7-17(8-11(16)18)10-5-2-4-9(14)12(10)13(15)19/h2,4-5H,3,6-8H2,1H3,(H2,15,19)
InChIKeyMJJGPHLYIGHDRP-UHFFFAOYSA-N
MW297.81 g/mol
LogP1.64
Rot. Bonds2

About 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (PubChem CID 102889111) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
PubChem CID102889111
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCN1CCCN(c2cccc(Cl)c2C(N)=S)CC1=O
InChIInChI=1S/C13H16ClN3OS/c1-16-6-3-7-17(8-11(16)18)10-5-2-4-9(14)12(10)13(15)19/h2,4-5H,3,6-8H2,1H3,(H2,15,19)
InChIKeyMJJGPHLYIGHDRP-UHFFFAOYSA-N
XLogP1.64
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 51.64
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-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695491
2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
CID 62502107
2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
CID 102889091
2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 63153784
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
CID 102958019
2-chloro-6-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 62503139
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 117005401
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one
CID 102889325
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 106835977
2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide
CID 81054010

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (CID 102889111) is 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is CN1CCCN(c2cccc(Cl)c2C(N)=S)CC1=O.
What is the InChIKey of 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The InChIKey is MJJGPHLYIGHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-16-6-3-7-17(8-11(16)18)10-5-2-4-9(14)12(10)13(15)19/h2,4-5H,3,6-8H2,1H3,(H2,15,19).
What are the key properties of 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide has a molecular weight of 297.81 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 102889111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).