3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea

C20H26N6S — CID 19454148

IUPAC3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)N(C)Cc1cnn(C)c1C
InChIInChI=1S/C20H26N6S/c1-14-19(16(3)26(23-14)12-17-9-7-6-8-10-17)22-20(27)24(4)13-18-11-21-25(5)15(18)2/h6-11H,12-13H2,1-5H3,(H,22,27)
InChIKeyFCBXQUOZUFBXHS-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.42
Rot. Bonds5

About 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea

3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea (PubChem CID 19454148) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
PubChem CID19454148
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)N(C)Cc1cnn(C)c1C
InChIInChI=1S/C20H26N6S/c1-14-19(16(3)26(23-14)12-17-9-7-6-8-10-17)22-20(27)24(4)13-18-11-21-25(5)15(18)2/h6-11H,12-13H2,1-5H3,(H,22,27)
InChIKeyFCBXQUOZUFBXHS-UHFFFAOYSA-N
XLogP3.42
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.42
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

3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464923
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324755
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17025195
3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
CID 19454139
1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17025202
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496108
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-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456049
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea (CID 19454148) is 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)N(C)Cc1cnn(C)c1C.
What is the InChIKey of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
The InChIKey is FCBXQUOZUFBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-14-19(16(3)26(23-14)12-17-9-7-6-8-10-17)22-20(27)24(4)13-18-11-21-25(5)15(18)2/h6-11H,12-13H2,1-5H3,(H,22,27).
What are the key properties of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea has a molecular weight of 382.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19454148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).