1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea

C15H17N3S — CID 2731065

IUPAC1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccccn2)c1
InChIInChI=1S/C15H17N3S/c1-12-5-4-7-14(11-12)18-15(19)17-10-8-13-6-2-3-9-16-13/h2-7,9,11H,8,10H2,1H3,(H2,17,18,19)
InChIKeyBYYMNCLQXIVWNA-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 2731065) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID2731065
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccccn2)c1
InChIInChI=1S/C15H17N3S/c1-12-5-4-7-14(11-12)18-15(19)17-10-8-13-6-2-3-9-16-13/h2-7,9,11H,8,10H2,1H3,(H2,17,18,19)
InChIKeyBYYMNCLQXIVWNA-UHFFFAOYSA-N
XLogP2.92
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.92
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-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 2731065) is 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea is Cc1cccc(NC(=S)NCCc2ccccn2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is BYYMNCLQXIVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12-5-4-7-14(11-12)18-15(19)17-10-8-13-6-2-3-9-16-13/h2-7,9,11H,8,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 2731065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).