(3-benzyl-2-pyridinyl)thiourea

C13H13N3S — CID 54298888

IUPAC(3-benzyl-2-pyridinyl)thiourea
SMILESNC(=S)Nc1ncccc1Cc1ccccc1
InChIInChI=1S/C13H13N3S/c14-13(17)16-12-11(7-4-8-15-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)
InChIKeySCTNCACKVIUIFR-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.33
Rot. Bonds3

About (3-benzyl-2-pyridinyl)thiourea

(3-benzyl-2-pyridinyl)thiourea (PubChem CID 54298888) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is (3-benzyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name(3-benzyl-2-pyridinyl)thiourea
PubChem CID54298888
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name(3-benzyl-2-pyridinyl)thiourea
SMILESNC(=S)Nc1ncccc1Cc1ccccc1
InChIInChI=1S/C13H13N3S/c14-13(17)16-12-11(7-4-8-15-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)
InChIKeySCTNCACKVIUIFR-UHFFFAOYSA-N
XLogP2.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
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 (3-benzyl-2-pyridinyl)thiourea?
The IUPAC name of (3-benzyl-2-pyridinyl)thiourea (CID 54298888) is (3-benzyl-2-pyridinyl)thiourea.
What is the SMILES notation for (3-benzyl-2-pyridinyl)thiourea?
The canonical SMILES for (3-benzyl-2-pyridinyl)thiourea is NC(=S)Nc1ncccc1Cc1ccccc1.
What is the InChIKey of (3-benzyl-2-pyridinyl)thiourea?
The InChIKey is SCTNCACKVIUIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-13(17)16-12-11(7-4-8-15-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17).
What are the key properties of (3-benzyl-2-pyridinyl)thiourea?
(3-benzyl-2-pyridinyl)thiourea has a molecular weight of 243.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-pyridinyl)thiourea is sourced from PubChem (CID 54298888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).