3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide

C10H9N5O2S — CID 146507002

IUPAC3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide
SMILESNc1ccn(C(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H9N5O2S/c11-9-5-6-14(13-9)10(18)12-7-1-3-8(4-2-7)15(16)17/h1-6H,(H2,11,13)(H,12,18)
InChIKeyUVBNRODRBLGMEV-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.62
Rot. Bonds2

About 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide

3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide (PubChem CID 146507002) has the molecular formula C10H9N5O2S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide
PubChem CID146507002
Molecular FormulaC10H9N5O2S
Molecular Weight263.28 g/mol
Exact Mass263.05
IUPAC Name3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide
SMILESNc1ccn(C(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H9N5O2S/c11-9-5-6-14(13-9)10(18)12-7-1-3-8(4-2-7)15(16)17/h1-6H,(H2,11,13)(H,12,18)
InChIKeyUVBNRODRBLGMEV-UHFFFAOYSA-N
XLogP1.62
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide
CID 146507212
(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
N-(4-nitrophenyl)imidazole-1-carboxamide
CID 14907723
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide
CID 3281440
3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide
CID 146506906
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide?
The IUPAC name of 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide (CID 146507002) is 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide is Nc1ccn(C(=S)Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide?
The InChIKey is UVBNRODRBLGMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2S/c11-9-5-6-14(13-9)10(18)12-7-1-3-8(4-2-7)15(16)17/h1-6H,(H2,11,13)(H,12,18).
What are the key properties of 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide?
3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide has a molecular weight of 263.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 146507002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).