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

C14H18N4S — CID 17380994

IUPAC1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)NCc2ccccc2)nn1C
InChIInChI=1S/C14H18N4S/c1-11-8-13(17-18(11)2)10-16-14(19)15-9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,15,16,19)
InChIKeyXVVNHYWLJSIKNC-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.89
Rot. Bonds4

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

1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 17380994) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
PubChem CID17380994
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)NCc2ccccc2)nn1C
InChIInChI=1S/C14H18N4S/c1-11-8-13(17-18(11)2)10-16-14(19)15-9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,15,16,19)
InChIKeyXVVNHYWLJSIKNC-UHFFFAOYSA-N
XLogP1.89
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 17380994) is 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1cc(CNC(=S)NCc2ccccc2)nn1C.
What is the InChIKey of 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is XVVNHYWLJSIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-11-8-13(17-18(11)2)10-16-14(19)15-9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 274.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 17380994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).