1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea

C12H14N4S — CID 4844369

IUPAC1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4S/c1-9-7-11(16-15-9)14-12(17)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,13,14,15,16,17)
InChIKeyZTRDYMLQSIJPBS-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.20
Rot. Bonds3

About 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea

1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea (PubChem CID 4844369) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea
PubChem CID4844369
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4S/c1-9-7-11(16-15-9)14-12(17)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,13,14,15,16,17)
InChIKeyZTRDYMLQSIJPBS-UHFFFAOYSA-N
XLogP2.20
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The IUPAC name of 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea (CID 4844369) is 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea is Cc1cc(NC(=S)NCc2ccccc2)n[nH]1.
What is the InChIKey of 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The InChIKey is ZTRDYMLQSIJPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-9-7-11(16-15-9)14-12(17)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea has a molecular weight of 246.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea is sourced from PubChem (CID 4844369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).