1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea

C14H15N3S — CID 2731040

IUPAC1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccn2)c(C)c1
InChIInChI=1S/C14H15N3S/c1-10-6-7-12(11(2)9-10)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18)
InChIKeyDNOYMPGXCHOGHR-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.51
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea

1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea (PubChem CID 2731040) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea
PubChem CID2731040
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccn2)c(C)c1
InChIInChI=1S/C14H15N3S/c1-10-6-7-12(11(2)9-10)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18)
InChIKeyDNOYMPGXCHOGHR-UHFFFAOYSA-N
XLogP3.51
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.51
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

Dapivirine
CID 214347
Rilpivirine
CID 6451164
2-(Benzylamino)pyridine
CID 23362
N-2-Pyridylaniline
CID 81130
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
5-Phenyl-2-pyridinamine
CID 105097
1-Phenyl-3-(2-pyridyl)thiourea
CID 701009
Urea, 1-cyclohexyl-3-(2-pyridyl)-2-thio-
CID 721803
1-(3-Methyl-pyridin-2-YL)-3-phenyl-urea
CID 790718
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea (CID 2731040) is 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea is Cc1ccc(NC(=S)Nc2ccccn2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
The InChIKey is DNOYMPGXCHOGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-6-7-12(11(2)9-10)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea has a molecular weight of 257.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 2731040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).