N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide

C12H11ClN4OS — CID 106861315

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2[nH]ncc2C(N)=S)c(Cl)c1
InChIInChI=1S/C12H11ClN4OS/c1-6-2-3-7(9(13)4-6)12(18)16-11-8(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyWKLQIOPUIFDDOR-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.26
Rot. Bonds3

About N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide

N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide (PubChem CID 106861315) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide
PubChem CID106861315
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2[nH]ncc2C(N)=S)c(Cl)c1
InChIInChI=1S/C12H11ClN4OS/c1-6-2-3-7(9(13)4-6)12(18)16-11-8(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyWKLQIOPUIFDDOR-UHFFFAOYSA-N
XLogP2.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide
CID 136776120
N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-chloro-2-hydroxybenzamide
CID 79503598
3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851593
N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-chloropyridine-2-carboxamide
CID 79503975
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide
CID 81477714
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide
CID 79503790
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,2-oxazole-3-carboxamide
CID 79503318
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-hydroxybenzamide
CID 79503125
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-fluorobenzamide
CID 79504447
N-(5-bromo-3-methyl-2-pyridinyl)-2-chloro-4-methylbenzamide
CID 106509648
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 79503984
N-(5-amino-2,4-dimethylphenyl)-2-chloro-4-methylbenzamide
CID 106860442

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide (CID 106861315) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide is Cc1ccc(C(=O)Nc2[nH]ncc2C(N)=S)c(Cl)c1.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide?
The InChIKey is WKLQIOPUIFDDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c1-6-2-3-7(9(13)4-6)12(18)16-11-8(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide has a molecular weight of 294.77 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide is sourced from PubChem (CID 106861315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).