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

C19H24N6S — CID 19571865

IUPAC1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)NCc3ccn(C)n3)c2C)cc1
InChIInChI=1S/C19H24N6S/c1-13-5-7-16(8-6-13)12-25-15(3)18(14(2)22-25)21-19(26)20-11-17-9-10-24(4)23-17/h5-10H,11-12H2,1-4H3,(H2,20,21,26)
InChIKeyGLAFSLBZEWAZIX-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.08
Rot. Bonds5

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

1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19571865) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19571865
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)NCc3ccn(C)n3)c2C)cc1
InChIInChI=1S/C19H24N6S/c1-13-5-7-16(8-6-13)12-25-15(3)18(14(2)22-25)21-19(26)20-11-17-9-10-24(4)23-17/h5-10H,11-12H2,1-4H3,(H2,20,21,26)
InChIKeyGLAFSLBZEWAZIX-UHFFFAOYSA-N
XLogP3.08
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.08
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-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333432
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-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571916
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-(4-methylphenyl)thiourea
CID 19342665
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
CID 19344559
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19571865) is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is Cc1ccc(Cn2nc(C)c(NC(=S)NCc3ccn(C)n3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is GLAFSLBZEWAZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-13-5-7-16(8-6-13)12-25-15(3)18(14(2)22-25)21-19(26)20-11-17-9-10-24(4)23-17/h5-10H,11-12H2,1-4H3,(H2,20,21,26).
What are the key properties of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 368.51 g/mol, XLogP of 3.08, 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-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19571865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).