1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea

C15H17N3S — CID 4968462

IUPAC1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1ccncc1
InChIInChI=1S/C15H17N3S/c19-15(18-12-14-6-9-16-10-7-14)17-11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H2,17,18,19)
InChIKeyQWHRSLSPRNVUEC-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.29
Rot. Bonds5

About 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea

1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 4968462) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID4968462
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1ccncc1
InChIInChI=1S/C15H17N3S/c19-15(18-12-14-6-9-16-10-7-14)17-11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H2,17,18,19)
InChIKeyQWHRSLSPRNVUEC-UHFFFAOYSA-N
XLogP2.29
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.29
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-ylthiourea
CID 19655618
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
1-methyl-3-(2-pyridin-4-ylethyl)thiourea
CID 116507585
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
2,2-dimethyl-N-(2-phenylethyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963643
1-benzyl-3-propylthiourea
CID 12725927
1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea
CID 8538578
N-(2-phenylethyl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231352
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
1-benzyl-3-[2-(furan-2-yl)ethyl]thiourea
CID 8728003
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea (CID 4968462) is 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea is S=C(NCCc1ccccc1)NCc1ccncc1.
What is the InChIKey of 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is QWHRSLSPRNVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c19-15(18-12-14-6-9-16-10-7-14)17-11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H2,17,18,19).
What are the key properties of 1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.29, 5 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-ylmethyl)thiourea is sourced from PubChem (CID 4968462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).