1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea

C24H26N6S — CID 19401194

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1cccc(Cn2ccc(NC(=S)Nc3c(C)nn(Cc4ccccc4)c3C)n2)c1
InChIInChI=1S/C24H26N6S/c1-17-8-7-11-21(14-17)15-29-13-12-22(28-29)25-24(31)26-23-18(2)27-30(19(23)3)16-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3,(H2,25,26,28,31)
InChIKeyQVFPILJRSDYKHV-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.91
Rot. Bonds6

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19401194) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19401194
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1cccc(Cn2ccc(NC(=S)Nc3c(C)nn(Cc4ccccc4)c3C)n2)c1
InChIInChI=1S/C24H26N6S/c1-17-8-7-11-21(14-17)15-29-13-12-22(28-29)25-24(31)26-23-18(2)27-30(19(23)3)16-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3,(H2,25,26,28,31)
InChIKeyQVFPILJRSDYKHV-UHFFFAOYSA-N
XLogP4.91
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344278
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395370
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447739
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447753
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
2-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346727
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19344289

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19401194) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea is Cc1cccc(Cn2ccc(NC(=S)Nc3c(C)nn(Cc4ccccc4)c3C)n2)c1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is QVFPILJRSDYKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6S/c1-17-8-7-11-21(14-17)15-29-13-12-22(28-29)25-24(31)26-23-18(2)27-30(19(23)3)16-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3,(H2,25,26,28,31).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 430.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19401194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).