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

C14H15N3S — CID 2731041

IUPAC1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccn2)cc1C
InChIInChI=1S/C14H15N3S/c1-10-6-7-12(9-11(10)2)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18)
InChIKeySMDWBSIOSQLAMA-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.51
Rot. Bonds2

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

1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea (PubChem CID 2731041) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea
PubChem CID2731041
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccn2)cc1C
InChIInChI=1S/C14H15N3S/c1-10-6-7-12(9-11(10)2)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18)
InChIKeySMDWBSIOSQLAMA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea (CID 2731041) is 1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea is Cc1ccc(NC(=S)Nc2ccccn2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
The InChIKey is SMDWBSIOSQLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-6-7-12(9-11(10)2)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-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea?
1-(3,4-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-(3,4-dimethylphenyl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 2731041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).