1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea

C25H23N5S — CID 3966220

IUPAC1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1C
InChIInChI=1S/C25H23N5S/c1-18-10-9-15-23(19(18)2)27-25(31)28-26-16-21-17-30(22-13-7-4-8-14-22)29-24(21)20-11-5-3-6-12-20/h3-17H,1-2H3,(H2,27,28,31)
InChIKeyRUXMEUHPSAKVMZ-UHFFFAOYSA-N
MW425.56 g/mol
LogP5.48
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea

1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 3966220) has the molecular formula C25H23N5S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID3966220
Molecular FormulaC25H23N5S
Molecular Weight425.56 g/mol
Exact Mass425.17
IUPAC Name1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1C
InChIInChI=1S/C25H23N5S/c1-18-10-9-15-23(19(18)2)27-25(31)28-26-16-21-17-30(22-13-7-4-8-14-22)29-24(21)20-11-5-3-6-12-20/h3-17H,1-2H3,(H2,27,28,31)
InChIKeyRUXMEUHPSAKVMZ-UHFFFAOYSA-N
XLogP5.48
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
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

1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
CID 3904206
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067
N-(2-chlorophenyl)-N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]oxamide
CID 51061323
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline
CID 4185428
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
N-(2-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6028564
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 4064501
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea (CID 3966220) is 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea is Cc1cccc(NC(=S)NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is RUXMEUHPSAKVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5S/c1-18-10-9-15-23(19(18)2)27-25(31)28-26-16-21-17-30(22-13-7-4-8-14-22)29-24(21)20-11-5-3-6-12-20/h3-17H,1-2H3,(H2,27,28,31).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 425.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 3966220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).