N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide

C10H8ClN3OS — CID 146506910

IUPACN-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide
SMILESO=c1ccn(C(=S)Nc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H8ClN3OS/c11-7-1-3-8(4-2-7)12-10(16)14-6-5-9(15)13-14/h1-6H,(H,12,16)(H,13,15)
InChIKeyZDIWOKVJEQVQJV-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.07
Rot. Bonds1

About N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide

N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 146506910) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide
PubChem CID146506910
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC NameN-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide
SMILESO=c1ccn(C(=S)Nc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H8ClN3OS/c11-7-1-3-8(4-2-7)12-10(16)14-6-5-9(15)13-14/h1-6H,(H,12,16)(H,13,15)
InChIKeyZDIWOKVJEQVQJV-UHFFFAOYSA-N
XLogP2.07
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 892891
N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide
CID 146507212
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 1481336
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
2-[(4-chlorophenyl)sulfanylmethyl]-(1,2-15N2)1H-pyrazol-5-one
CID 71458813
ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate
CID 146506946
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide (CID 146506910) is N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide is O=c1ccn(C(=S)Nc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is ZDIWOKVJEQVQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-7-1-3-8(4-2-7)12-10(16)14-6-5-9(15)13-14/h1-6H,(H,12,16)(H,13,15).
What are the key properties of N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide?
N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 253.71 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 146506910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).