2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide

C12H14ClN3OS — CID 64695491

IUPAC2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2cccc(Cl)c2C(N)=S)CC1=O
InChIInChI=1S/C12H14ClN3OS/c1-15-5-6-16(7-10(15)17)9-4-2-3-8(13)11(9)12(14)18/h2-4H,5-7H2,1H3,(H2,14,18)
InChIKeyQUYAKWNVVDCIKG-UHFFFAOYSA-N
MW283.78 g/mol
LogP1.25
Rot. Bonds2

About 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide

2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 64695491) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
PubChem CID64695491
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2cccc(Cl)c2C(N)=S)CC1=O
InChIInChI=1S/C12H14ClN3OS/c1-15-5-6-16(7-10(15)17)9-4-2-3-8(13)11(9)12(14)18/h2-4H,5-7H2,1H3,(H2,14,18)
InChIKeyQUYAKWNVVDCIKG-UHFFFAOYSA-N
XLogP1.25
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 51.25
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-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
CID 62502107
2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide
CID 81054010
2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 63153784
2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620167
4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 64695541
2-chloro-6-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 62503139
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 106835977
2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
CID 102889091
4-(2-amino-5-chlorophenyl)-1-methylpiperazin-2-one
CID 115469047
2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
CID 102958019

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide (CID 64695491) is 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide is CN1CCN(c2cccc(Cl)c2C(N)=S)CC1=O.
What is the InChIKey of 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is QUYAKWNVVDCIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-15-5-6-16(7-10(15)17)9-4-2-3-8(13)11(9)12(14)18/h2-4H,5-7H2,1H3,(H2,14,18).
What are the key properties of 2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 283.78 g/mol, XLogP of 1.25, 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-oxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 64695491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).