1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea

C13H12ClN3S — CID 800438

IUPAC1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1ccccn1
InChIInChI=1S/C13H12ClN3S/c1-9-10(14)5-4-6-11(9)16-13(18)17-12-7-2-3-8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyQTPSKNHDZLFWHK-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.85
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea

1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea (PubChem CID 800438) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea
PubChem CID800438
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1ccccn1
InChIInChI=1S/C13H12ClN3S/c1-9-10(14)5-4-6-11(9)16-13(18)17-12-7-2-3-8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyQTPSKNHDZLFWHK-UHFFFAOYSA-N
XLogP3.85
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.85
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-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea (CID 800438) is 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea is Cc1c(Cl)cccc1NC(=S)Nc1ccccn1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea?
The InChIKey is QTPSKNHDZLFWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-9-10(14)5-4-6-11(9)16-13(18)17-12-7-2-3-8-15-12/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea?
1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea has a molecular weight of 277.78 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 800438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).