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

C14H15N3S — CID 2725474

IUPAC1-(2-phenylethyl)-3-pyridin-3-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1cccnc1
InChIInChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
InChIKeyVMCPIEORRRSZLR-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.61
Rot. Bonds4

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

1-(2-phenylethyl)-3-pyridin-3-ylthiourea (PubChem CID 2725474) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-pyridin-3-ylthiourea
PubChem CID2725474
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-(2-phenylethyl)-3-pyridin-3-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1cccnc1
InChIInChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
InChIKeyVMCPIEORRRSZLR-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(2-phenylethyl)-3-pyridin-3-ylthiourea (CID 2725474) is 1-(2-phenylethyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-pyridin-3-ylthiourea is S=C(NCCc1ccccc1)Nc1cccnc1.
What is the InChIKey of 1-(2-phenylethyl)-3-pyridin-3-ylthiourea?
The InChIKey is VMCPIEORRRSZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18).
What are the key properties of 1-(2-phenylethyl)-3-pyridin-3-ylthiourea?
1-(2-phenylethyl)-3-pyridin-3-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-3-ylthiourea is sourced from PubChem (CID 2725474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).