1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea

C13H12ClN3S — CID 10683964

IUPAC1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1cccc(Cl)c1NC(=S)Nc1ccccn1
InChIInChI=1S/C13H12ClN3S/c1-9-5-4-6-10(14)12(9)17-13(18)16-11-7-2-3-8-15-11/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyTWXYGSBXRSZYSF-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.85
Rot. Bonds2

About 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea

1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea (PubChem CID 10683964) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea
PubChem CID10683964
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea
SMILESCc1cccc(Cl)c1NC(=S)Nc1ccccn1
InChIInChI=1S/C13H12ClN3S/c1-9-5-4-6-10(14)12(9)17-13(18)16-11-7-2-3-8-15-11/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyTWXYGSBXRSZYSF-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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Related Compounds

1-(2,3-dimethylphenyl)-3-pyridin-2-ylthiourea
CID 800382
1-(2-chloro-6-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2747452
1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea
CID 23857093
1-(2-chloro-6-methylphenyl)-3-cyclopropylthiourea
CID 116509252
1-(2-chloro-6-methylphenyl)-3-(pyridin-2-ylmethyl)urea
CID 134086734
1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea
CID 5249658
4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide
CID 53371904
1-(6-methyl-2-oxo-4-phenyl-1H-pyridin-3-yl)-3-pyridin-2-ylthiourea
CID 171934218
1-(2-methyl-6-propan-2-ylphenyl)-3-pyridin-2-ylurea
CID 110491803
N-(2-chloro-6-methylphenyl)pyrimidine-4-carboxamide
CID 141229709
pyridin-2-ylthiourea
CID 1490491
1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3275137

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea (CID 10683964) is 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea is Cc1cccc(Cl)c1NC(=S)Nc1ccccn1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea?
The InChIKey is TWXYGSBXRSZYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-9-5-4-6-10(14)12(9)17-13(18)16-11-7-2-3-8-15-11/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea?
1-(2-chloro-6-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-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 10683964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).