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

C20H26N6S — CID 19333432

IUPAC1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)NCc3cc(C)n(C)n3)c2C)cc1
InChIInChI=1S/C20H26N6S/c1-13-6-8-17(9-7-13)12-26-16(4)19(15(3)23-26)22-20(27)21-11-18-10-14(2)25(5)24-18/h6-10H,11-12H2,1-5H3,(H2,21,22,27)
InChIKeyFPGHMWDSACJVPM-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.39
Rot. Bonds5

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

1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19333432) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
PubChem CID19333432
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)NCc3cc(C)n(C)n3)c2C)cc1
InChIInChI=1S/C20H26N6S/c1-13-6-8-17(9-7-13)12-26-16(4)19(15(3)23-26)22-20(27)21-11-18-10-14(2)25(5)24-18/h6-10H,11-12H2,1-5H3,(H2,21,22,27)
InChIKeyFPGHMWDSACJVPM-UHFFFAOYSA-N
XLogP3.39
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.39
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-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571865
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324755
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-prop-2-enylthiourea
CID 19679450
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571916
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 17380994
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
CID 19344559

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 19333432) is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1ccc(Cn2nc(C)c(NC(=S)NCc3cc(C)n(C)n3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is FPGHMWDSACJVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-13-6-8-17(9-7-13)12-26-16(4)19(15(3)23-26)22-20(27)21-11-18-10-14(2)25(5)24-18/h6-10H,11-12H2,1-5H3,(H2,21,22,27).
What are the key properties of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 382.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19333432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).