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'}

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Related Compounds

1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17298831
N-(2-phenylethyl)ethanethioamide
CID 58678856
2-(4-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659061
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea
CID 19652822
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618

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).