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

C19H19N5O2S — CID 134815517

IUPAC3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
SMILESCOc1ccc(CC(=O)n2nc(N)c(C(=S)Nc3ccccc3)c2N)cc1
InChIInChI=1S/C19H19N5O2S/c1-26-14-9-7-12(8-10-14)11-15(25)24-18(21)16(17(20)23-24)19(27)22-13-5-3-2-4-6-13/h2-10H,11,21H2,1H3,(H2,20,23)(H,22,27)
InChIKeyZKIHBGALQKUSAW-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.73
Rot. Bonds5

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

3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide (PubChem CID 134815517) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
PubChem CID134815517
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
SMILESCOc1ccc(CC(=O)n2nc(N)c(C(=S)Nc3ccccc3)c2N)cc1
InChIInChI=1S/C19H19N5O2S/c1-26-14-9-7-12(8-10-14)11-15(25)24-18(21)16(17(20)23-24)19(27)22-13-5-3-2-4-6-13/h2-10H,11,21H2,1H3,(H2,20,23)(H,22,27)
InChIKeyZKIHBGALQKUSAW-UHFFFAOYSA-N
XLogP2.73
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-1-[2-(4-nitrophenyl)acetyl]-N-phenylpyrazole-4-carbothioamide
CID 134815518
methyl 5-amino-3-anilino-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 5082644
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-phenylurea
CID 968636
1-[(4-methoxyphenyl)methyl]-N-phenylpyrazole-3-carboxamide
CID 154079523
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
CID 976349
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
2-(4-methoxyphenyl)-N-pyridin-4-ylacetamide
CID 4228325
1-(3-amino-5-methoxyindazol-1-yl)-2-(3-chlorophenyl)ethanone
CID 156906964
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 8009828
[2-oxo-2-(4-phenylanilino)ethyl] 2-(4-methoxyphenyl)acetate
CID 8011307

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
The IUPAC name of 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide (CID 134815517) is 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide.
What is the SMILES notation for 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
The canonical SMILES for 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide is COc1ccc(CC(=O)n2nc(N)c(C(=S)Nc3ccccc3)c2N)cc1.
What is the InChIKey of 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
The InChIKey is ZKIHBGALQKUSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-26-14-9-7-12(8-10-14)11-15(25)24-18(21)16(17(20)23-24)19(27)22-13-5-3-2-4-6-13/h2-10H,11,21H2,1H3,(H2,20,23)(H,22,27).
What are the key properties of 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide?
3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide has a molecular weight of 381.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-[2-(4-methoxyphenyl)acetyl]-N-phenylpyrazole-4-carbothioamide is sourced from PubChem (CID 134815517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).