4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide

C9H12ClN3S — CID 83016390

IUPAC4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
SMILESCN(C)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C9H12ClN3S/c1-13(2)12-8-5-6(10)3-4-7(8)9(11)14/h3-5,12H,1-2H3,(H2,11,14)
InChIKeyGXZRMUIWXBNUAZ-UHFFFAOYSA-N
MW229.74 g/mol
LogP1.86
Rot. Bonds3

About 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide

4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide (PubChem CID 83016390) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
PubChem CID83016390
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
SMILESCN(C)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C9H12ClN3S/c1-13(2)12-8-5-6(10)3-4-7(8)9(11)14/h3-5,12H,1-2H3,(H2,11,14)
InChIKeyGXZRMUIWXBNUAZ-UHFFFAOYSA-N
XLogP1.86
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
CID 105418100
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
CID 64917889
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide (CID 83016390) is 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide is CN(C)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide?
The InChIKey is GXZRMUIWXBNUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-13(2)12-8-5-6(10)3-4-7(8)9(11)14/h3-5,12H,1-2H3,(H2,11,14).
What are the key properties of 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide?
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide has a molecular weight of 229.74 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide is sourced from PubChem (CID 83016390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).