1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea

C20H21N5OS — CID 8889246

IUPAC1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C20H21N5OS/c1-13(2)14-8-10-16(11-9-14)21-20(27)25-24-19(26)18-12-17(22-23-18)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,22,23)(H,24,26)(H2,21,25,27)
InChIKeyQHNDVROBJPBWLX-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.83
Rot. Bonds4

About 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea

1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8889246) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8889246
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C20H21N5OS/c1-13(2)14-8-10-16(11-9-14)21-20(27)25-24-19(26)18-12-17(22-23-18)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,22,23)(H,24,26)(H2,21,25,27)
InChIKeyQHNDVROBJPBWLX-UHFFFAOYSA-N
XLogP3.83
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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-acetamidophenyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 26273244
N'-(2,2-diphenylacetyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 4787905
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 9157805
N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide
CID 4858191
N-[4-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 26823723
3-naphthalen-1-yl-N-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxamide
CID 51046352
N'-(2-hydroxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27698464
1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157618
1-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271852
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
CID 11934609

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea (CID 8889246) is 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is QHNDVROBJPBWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13(2)14-8-10-16(11-9-14)21-20(27)25-24-19(26)18-12-17(22-23-18)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,22,23)(H,24,26)(H2,21,25,27).
What are the key properties of 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 379.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8889246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).