1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea

C18H16ClN5O2S — CID 8812973

IUPAC1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2nn(-c3ccccc3)cc2O)cc1Cl
InChIInChI=1S/C18H16ClN5O2S/c1-11-7-8-12(9-14(11)19)20-18(27)22-21-17(26)16-15(25)10-24(23-16)13-5-3-2-4-6-13/h2-10,25H,1H3,(H,21,26)(H2,20,22,27)
InChIKeyXADHUMVLNCPWHS-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.17
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea

1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea (PubChem CID 8812973) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
PubChem CID8812973
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2nn(-c3ccccc3)cc2O)cc1Cl
InChIInChI=1S/C18H16ClN5O2S/c1-11-7-8-12(9-14(11)19)20-18(27)22-21-17(26)16-15(25)10-24(23-16)13-5-3-2-4-6-13/h2-10,25H,1H3,(H,21,26)(H2,20,22,27)
InChIKeyXADHUMVLNCPWHS-UHFFFAOYSA-N
XLogP3.17
TPSA91.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
CID 8812962
N-(3-chloro-4-methoxyphenyl)-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112803447
1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746174
1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
CID 8625148
N'-(2,5-dimethylfuran-3-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17415770
4-hydroxy-N'-pentanoyl-1-phenylpyrazole-3-carbohydrazide
CID 17478623
4-hydroxy-1-phenyl-N'-(thiophene-3-carbonyl)pyrazole-3-carbohydrazide
CID 9452480
N-(3,4-dimethylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992464
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N'-[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 46581353
4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657426
4-hydroxy-1-phenyl-N-(propan-2-ylideneamino)pyrazole-3-carboxamide
CID 71898477

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea (CID 8812973) is 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea is Cc1ccc(NC(=S)NNC(=O)c2nn(-c3ccccc3)cc2O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
The InChIKey is XADHUMVLNCPWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-11-7-8-12(9-14(11)19)20-18(27)22-21-17(26)16-15(25)10-24(23-16)13-5-3-2-4-6-13/h2-10,25H,1H3,(H,21,26)(H2,20,22,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea has a molecular weight of 401.88 g/mol, XLogP of 3.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 8812973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).