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

C20H26N6S — CID 19324816

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H26N6S/c1-13-18(15(3)25(5)23-13)11-21-20(27)22-19-14(2)24-26(16(19)4)12-17-9-7-6-8-10-17/h6-10H,11-12H2,1-5H3,(H2,21,22,27)
InChIKeyWBMWYYSIBSQFMD-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.39
Rot. Bonds5

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

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324816) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324816
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H26N6S/c1-13-18(15(3)25(5)23-13)11-21-20(27)22-19-14(2)24-26(16(19)4)12-17-9-7-6-8-10-17/h6-10H,11-12H2,1-5H3,(H2,21,22,27)
InChIKeyWBMWYYSIBSQFMD-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-(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-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326966
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
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-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333432
1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17380759
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571865
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
CID 19677960

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 19324816) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)c(C)c1CNC(=S)Nc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is WBMWYYSIBSQFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-13-18(15(3)25(5)23-13)11-21-20(27)22-19-14(2)24-26(16(19)4)12-17-9-7-6-8-10-17/h6-10H,11-12H2,1-5H3,(H2,21,22,27).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-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-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).