1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea

C23H27N5OS — CID 89279297

IUPAC1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(C)cc1)c1nn(C)c(-c2ccc(C(C)C)cc2)c1O
InChIInChI=1S/C23H27N5OS/c1-14(2)17-8-10-18(11-9-17)21-22(29)20(27-28(21)5)16(4)25-26-23(30)24-19-12-6-15(3)7-13-19/h6-14,29H,1-5H3,(H2,24,26,30)/b25-16+
InChIKeyYPVCEEPFGBPXOF-PCLIKHOPSA-N
MW421.57 g/mol
LogP4.94
Rot. Bonds5

About 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea

1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 89279297) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID89279297
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(C)cc1)c1nn(C)c(-c2ccc(C(C)C)cc2)c1O
InChIInChI=1S/C23H27N5OS/c1-14(2)17-8-10-18(11-9-17)21-22(29)20(27-28(21)5)16(4)25-26-23(30)24-19-12-6-15(3)7-13-19/h6-14,29H,1-5H3,(H2,24,26,30)/b25-16+
InChIKeyYPVCEEPFGBPXOF-PCLIKHOPSA-N
XLogP4.94
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-(4-formylphenyl)-3-[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]thiourea
CID 88965766
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 11213740
1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 162212641
methyl 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-chlorobenzoate
CID 87249864
1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
CID 88965726
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 172942396
4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
CID 59693162
4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 87249869
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate;methyl 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 172951992

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea (CID 89279297) is 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea is C/C(=N\NC(=S)Nc1ccc(C)cc1)c1nn(C)c(-c2ccc(C(C)C)cc2)c1O.
What is the InChIKey of 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is YPVCEEPFGBPXOF-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14(2)17-8-10-18(11-9-17)21-22(29)20(27-28(21)5)16(4)25-26-23(30)24-19-12-6-15(3)7-13-19/h6-14,29H,1-5H3,(H2,24,26,30)/b25-16+.
What are the key properties of 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 421.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 89279297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).