3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide

C18H16N6O3S — CID 134815518

IUPAC3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
SMILESNc1nn(C(=O)Cc2ccc([N+](=O)[O-])cc2)c(N)c1C(=S)Nc1ccccc1
InChIInChI=1S/C18H16N6O3S/c19-16-15(18(28)21-12-4-2-1-3-5-12)17(20)23(22-16)14(25)10-11-6-8-13(9-7-11)24(26)27/h1-9H,10,20H2,(H2,19,22)(H,21,28)
InChIKeySJHHQXKWXMUKAA-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.63
Rot. Bonds5

About 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide

3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide (PubChem CID 134815518) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
PubChem CID134815518
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
SMILESNc1nn(C(=O)Cc2ccc([N+](=O)[O-])cc2)c(N)c1C(=S)Nc1ccccc1
InChIInChI=1S/C18H16N6O3S/c19-16-15(18(28)21-12-4-2-1-3-5-12)17(20)23(22-16)14(25)10-11-6-8-13(9-7-11)24(26)27/h1-9H,10,20H2,(H2,19,22)(H,21,28)
InChIKeySJHHQXKWXMUKAA-UHFFFAOYSA-N
XLogP2.63
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
CID 134815517
1-[[2-(4-nitrophenyl)acetyl]amino]-3-phenylurea
CID 4074557
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-(3-amino-7-methoxypyrazolo[5,4-b]quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 46256210
1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide
CID 5106450
1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 167472805
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone
CID 1184193

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
The IUPAC name of 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide (CID 134815518) is 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide.
What is the SMILES notation for 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
The canonical SMILES for 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide is Nc1nn(C(=O)Cc2ccc([N+](=O)[O-])cc2)c(N)c1C(=S)Nc1ccccc1.
What is the InChIKey of 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
The InChIKey is SJHHQXKWXMUKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c19-16-15(18(28)21-12-4-2-1-3-5-12)17(20)23(22-16)14(25)10-11-6-8-13(9-7-11)24(26)27/h1-9H,10,20H2,(H2,19,22)(H,21,28).
What are the key properties of 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide has a molecular weight of 396.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide is sourced from PubChem (CID 134815518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).