3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea

C21H28N6S — CID 19456049

IUPAC3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)n1
InChIInChI=1S/C21H28N6S/c1-6-26-12-11-19(24-26)14-25(5)21(28)22-20-16(3)23-27(17(20)4)13-18-9-7-15(2)8-10-18/h7-12H,6,13-14H2,1-5H3,(H,22,28)
InChIKeyHFIGPZGWJUKICT-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.90
Rot. Bonds6

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

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea (PubChem CID 19456049) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
PubChem CID19456049
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)n1
InChIInChI=1S/C21H28N6S/c1-6-26-12-11-19(24-26)14-25(5)21(28)22-20-16(3)23-27(17(20)4)13-18-9-7-15(2)8-10-18/h7-12H,6,13-14H2,1-5H3,(H,22,28)
InChIKeyHFIGPZGWJUKICT-UHFFFAOYSA-N
XLogP3.90
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571916
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea
CID 19454218
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 19452316
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571865
3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456232
3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19452331
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
CID 19454148
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 19469219
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
CID 19344559
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
CID 19452294
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449970

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea (CID 19456049) is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea is CCn1ccc(CN(C)C(=S)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)n1.
What is the InChIKey of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The InChIKey is HFIGPZGWJUKICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-6-26-12-11-19(24-26)14-25(5)21(28)22-20-16(3)23-27(17(20)4)13-18-9-7-15(2)8-10-18/h7-12H,6,13-14H2,1-5H3,(H,22,28).
What are the key properties of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea has a molecular weight of 396.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19456049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).