1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea

C15H17N3S — CID 2807326

IUPAC1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NCc1ccncc1
InChIInChI=1S/C15H17N3S/c1-11-4-3-5-12(2)14(11)18-15(19)17-10-13-6-8-16-9-7-13/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKeyOQPVXPIWXQMCJK-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.19
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea

1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 2807326) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID2807326
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NCc1ccncc1
InChIInChI=1S/C15H17N3S/c1-11-4-3-5-12(2)14(11)18-15(19)17-10-13-6-8-16-9-7-13/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKeyOQPVXPIWXQMCJK-UHFFFAOYSA-N
XLogP3.19
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.19
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-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 2807326) is 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea is Cc1cccc(C)c1NC(=S)NCc1ccncc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is OQPVXPIWXQMCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-4-3-5-12(2)14(11)18-15(19)17-10-13-6-8-16-9-7-13/h3-9H,10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2807326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).