1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea

C24H20ClN5OS — CID 136825701

IUPAC1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\c1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H20ClN5OS/c1-26-24(32)28-27-22(18-14-8-9-15-19(18)25)20-21(16-10-4-2-5-11-16)29-30(23(20)31)17-12-6-3-7-13-17/h2-15,29H,1H3,(H2,26,28,32)/b27-22+
InChIKeyJFMVDZVOYAIGQD-HPNDGRJYSA-N
MW461.98 g/mol
LogP4.33
Rot. Bonds5

About 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea

1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea (PubChem CID 136825701) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea
PubChem CID136825701
Molecular FormulaC24H20ClN5OS
Molecular Weight461.98 g/mol
Exact Mass461.11
IUPAC Name1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\c1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H20ClN5OS/c1-26-24(32)28-27-22(18-14-8-9-15-19(18)25)20-21(16-10-4-2-5-11-16)29-30(23(20)31)17-12-6-3-7-13-17/h2-15,29H,1H3,(H2,26,28,32)/b27-22+
InChIKeyJFMVDZVOYAIGQD-HPNDGRJYSA-N
XLogP4.33
TPSA74.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[(Z)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]carbamoyl]phenolate
CID 136882805
2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135687862
4-(N-butyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728374
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
4-benzoyl-2,5-diphenyl-1H-pyrazol-3-one
CID 12053553
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
CID 2384840
3-methyl-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]butanamide
CID 135644575
4-(N-cyclopropyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728399
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728422
4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728590
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728402
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea (CID 136825701) is 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea is CNC(=S)N/N=C(\c1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea?
The InChIKey is JFMVDZVOYAIGQD-HPNDGRJYSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c1-26-24(32)28-27-22(18-14-8-9-15-19(18)25)20-21(16-10-4-2-5-11-16)29-30(23(20)31)17-12-6-3-7-13-17/h2-15,29H,1H3,(H2,26,28,32)/b27-22+.
What are the key properties of 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea?
1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea has a molecular weight of 461.98 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(2-chlorophenyl)-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylidene]amino]-3-methylthiourea is sourced from PubChem (CID 136825701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).