1-(2-phenylethyl)-3-pyridin-4-ylthiourea

C14H15N3S — CID 19655618

IUPAC1-(2-phenylethyl)-3-pyridin-4-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1ccncc1
InChIInChI=1S/C14H15N3S/c18-14(17-13-7-9-15-10-8-13)16-11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,15,16,17,18)
InChIKeyRPAXWRIHTUPIOF-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.61
Rot. Bonds4

About 1-(2-phenylethyl)-3-pyridin-4-ylthiourea

1-(2-phenylethyl)-3-pyridin-4-ylthiourea (PubChem CID 19655618) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-pyridin-4-ylthiourea
PubChem CID19655618
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-(2-phenylethyl)-3-pyridin-4-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1ccncc1
InChIInChI=1S/C14H15N3S/c18-14(17-13-7-9-15-10-8-13)16-11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,15,16,17,18)
InChIKeyRPAXWRIHTUPIOF-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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Related Compounds

1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1-methyl-3-(2-pyridin-4-ylethyl)thiourea
CID 116507585
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
CID 87655378
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
CID 10066740

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-pyridin-4-ylthiourea?
The IUPAC name of 1-(2-phenylethyl)-3-pyridin-4-ylthiourea (CID 19655618) is 1-(2-phenylethyl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-pyridin-4-ylthiourea is S=C(NCCc1ccccc1)Nc1ccncc1.
What is the InChIKey of 1-(2-phenylethyl)-3-pyridin-4-ylthiourea?
The InChIKey is RPAXWRIHTUPIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c18-14(17-13-7-9-15-10-8-13)16-11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,15,16,17,18).
What are the key properties of 1-(2-phenylethyl)-3-pyridin-4-ylthiourea?
1-(2-phenylethyl)-3-pyridin-4-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-4-ylthiourea is sourced from PubChem (CID 19655618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).