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

C17H20N6S — CID 19333434

IUPAC1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2cnn(Cc3ccccc3)c2)nn1C
InChIInChI=1S/C17H20N6S/c1-13-8-15(21-22(13)2)9-18-17(24)20-16-10-19-23(12-16)11-14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H2,18,20,24)
InChIKeyXMFGGMLDHLNEMN-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.46
Rot. Bonds5

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

1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19333434) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
PubChem CID19333434
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2cnn(Cc3ccccc3)c2)nn1C
InChIInChI=1S/C17H20N6S/c1-13-8-15(21-22(13)2)9-18-17(24)20-16-10-19-23(12-16)11-14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H2,18,20,24)
InChIKeyXMFGGMLDHLNEMN-UHFFFAOYSA-N
XLogP2.46
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.46
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-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19333408
1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 17380994
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 19584926
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 17282045
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
CID 19572053
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 19333434) is 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1cc(CNC(=S)Nc2cnn(Cc3ccccc3)c2)nn1C.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is XMFGGMLDHLNEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-13-8-15(21-22(13)2)9-18-17(24)20-16-10-19-23(12-16)11-14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H2,18,20,24).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 340.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19333434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).