1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea

C15H16N6S — CID 19401642

IUPAC1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
SMILESCn1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C15H16N6S/c1-20-8-7-14(19-20)18-15(22)17-13-9-16-21(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,17,18,19,22)
InChIKeyGQDITWTXDVNPMZ-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.47
Rot. Bonds4

About 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea

1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea (PubChem CID 19401642) has the molecular formula C15H16N6S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
PubChem CID19401642
Molecular FormulaC15H16N6S
Molecular Weight312.40 g/mol
Exact Mass312.12
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
SMILESCn1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C15H16N6S/c1-20-8-7-14(19-20)18-15(22)17-13-9-16-21(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,17,18,19,22)
InChIKeyGQDITWTXDVNPMZ-UHFFFAOYSA-N
XLogP2.47
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.47
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-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333434
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
CID 17298835
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea (CID 19401642) is 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea is Cn1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)n1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea?
The InChIKey is GQDITWTXDVNPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S/c1-20-8-7-14(19-20)18-15(22)17-13-9-16-21(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,17,18,19,22).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea?
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea has a molecular weight of 312.40 g/mol, XLogP of 2.47, 4 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-methylpyrazol-3-yl)thiourea is sourced from PubChem (CID 19401642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).