1-(2-phenylethyl)-3-pyridin-2-ylthiourea

C14H15N3S — CID 799959

IUPAC1-(2-phenylethyl)-3-pyridin-2-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1ccccn1
InChIInChI=1S/C14H15N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18)
InChIKeyGVKFCKWGWXJWMN-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.61
Rot. Bonds4

About 1-(2-phenylethyl)-3-pyridin-2-ylthiourea

1-(2-phenylethyl)-3-pyridin-2-ylthiourea (PubChem CID 799959) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-pyridin-2-ylthiourea
PubChem CID799959
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-(2-phenylethyl)-3-pyridin-2-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1ccccn1
InChIInChI=1S/C14H15N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18)
InChIKeyGVKFCKWGWXJWMN-UHFFFAOYSA-N
XLogP2.61
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-phenylethyl)-3-pyridin-2-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(2-phenylethyl)-3-pyridin-2-ylthiourea (CID 799959) is 1-(2-phenylethyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-pyridin-2-ylthiourea is S=C(NCCc1ccccc1)Nc1ccccn1.
What is the InChIKey of 1-(2-phenylethyl)-3-pyridin-2-ylthiourea?
The InChIKey is GVKFCKWGWXJWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18).
What are the key properties of 1-(2-phenylethyl)-3-pyridin-2-ylthiourea?
1-(2-phenylethyl)-3-pyridin-2-ylthiourea has a molecular weight of 257.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 799959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).