3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide

C13H15ClN4S — CID 112669866

IUPAC3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nn(C)cc1CNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H15ClN4S/c1-8-10(7-18(2)17-8)6-16-12-4-3-9(13(15)19)5-11(12)14/h3-5,7,16H,6H2,1-2H3,(H2,15,19)
InChIKeyKRQJNFFVLXIKGC-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.63
Rot. Bonds4

About 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide

3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 112669866) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID112669866
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nn(C)cc1CNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H15ClN4S/c1-8-10(7-18(2)17-8)6-16-12-4-3-9(13(15)19)5-11(12)14/h3-5,7,16H,6H2,1-2H3,(H2,15,19)
InChIKeyKRQJNFFVLXIKGC-UHFFFAOYSA-N
XLogP2.63
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
CID 114956238
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzamide
CID 83086550
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
CID 112669875
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
3-amino-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzamide
CID 115989165
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107278051
N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 107808537
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (CID 112669866) is 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is Cc1nn(C)cc1CNc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is KRQJNFFVLXIKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-8-10(7-18(2)17-8)6-16-12-4-3-9(13(15)19)5-11(12)14/h3-5,7,16H,6H2,1-2H3,(H2,15,19).
What are the key properties of 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 294.81 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 112669866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).