1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea

C15H18N3S+ — CID 4747254

IUPAC1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)[nH+]c1
InChIInChI=1S/C15H17N3S/c1-12-7-8-14(17-11-12)18-15(19)16-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,16,17,18,19)/p+1
InChIKeyFTLVKPIQAUANGB-UHFFFAOYSA-O
MW272.40 g/mol
LogP2.34
Rot. Bonds4

About 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea

1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 4747254) has the molecular formula C15H18N3S+ and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID4747254
Molecular FormulaC15H18N3S+
Molecular Weight272.40 g/mol
Exact Mass272.12
IUPAC Name1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)[nH+]c1
InChIInChI=1S/C15H17N3S/c1-12-7-8-14(17-11-12)18-15(19)16-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,16,17,18,19)/p+1
InChIKeyFTLVKPIQAUANGB-UHFFFAOYSA-O
XLogP2.34
TPSA38.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

Tripelennamine
CID 5587
Tripelennamine Hydrochloride
CID 9066
2-(Benzylamino)pyridine
CID 23362
WZ 811
CID 11565518
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-
CID 3001078
5-Phenyl-2-pyridinamine
CID 105097
Urea, 1-cyclohexyl-3-(2-pyridyl)-2-thio-
CID 721803
N-cyclohexyl-4-methylpyridin-2-amine
CID 2366458
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea (CID 4747254) is 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea is Cc1ccc(NC(=S)NCCc2ccccc2)[nH+]c1.
What is the InChIKey of 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is FTLVKPIQAUANGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3S/c1-12-7-8-14(17-11-12)18-15(19)16-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,16,17,18,19)/p+1.
What are the key properties of 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea?
1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 272.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 4747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).