1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea

C25H24N4S — CID 9231683

IUPAC1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H24N4S/c1-19-10-9-13-22(16-19)26-25(30)28(2)17-21-18-29(23-14-7-4-8-15-23)27-24(21)20-11-5-3-6-12-20/h3-16,18H,17H2,1-2H3,(H,26,30)
InChIKeyPISFDGLDVMRNFX-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.68
Rot. Bonds5

About 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea

1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (PubChem CID 9231683) has the molecular formula C25H24N4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
PubChem CID9231683
Molecular FormulaC25H24N4S
Molecular Weight412.56 g/mol
Exact Mass412.17
IUPAC Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H24N4S/c1-19-10-9-13-22(16-19)26-25(30)28(2)17-21-18-29(23-14-7-4-8-15-23)27-24(21)20-11-5-3-6-12-20/h3-16,18H,17H2,1-2H3,(H,26,30)
InChIKeyPISFDGLDVMRNFX-UHFFFAOYSA-N
XLogP5.68
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32771148
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325026
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19456123
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 9140809
methyl 5-[(1,3-diphenylpyrazol-4-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 35187589
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
1-[2-[2-(1,3-diphenylpyrazole-4-carbonyl)hydrazinyl]-2-oxoethyl]-3-(3-methylphenyl)urea
CID 38746104
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-yl)-N-methylprop-2-enamide
CID 9140775
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17457554
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)thiourea
CID 2208456

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (CID 9231683) is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1.
What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The InChIKey is PISFDGLDVMRNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4S/c1-19-10-9-13-22(16-19)26-25(30)28(2)17-21-18-29(23-14-7-4-8-15-23)27-24(21)20-11-5-3-6-12-20/h3-16,18H,17H2,1-2H3,(H,26,30).
What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea has a molecular weight of 412.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 9231683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).