1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea

C13H12ClN3S — CID 3005367

IUPAC1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccccc2Cl)n1
InChIInChI=1S/C13H12ClN3S/c1-9-5-4-8-12(15-9)17-13(18)16-11-7-3-2-6-10(11)14/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyDOCPWEXVJNQESK-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.85
Rot. Bonds2

About 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea

1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 3005367) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID3005367
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccccc2Cl)n1
InChIInChI=1S/C13H12ClN3S/c1-9-5-4-8-12(15-9)17-13(18)16-11-7-3-2-6-10(11)14/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyDOCPWEXVJNQESK-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-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea (CID 3005367) is 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)Nc2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is DOCPWEXVJNQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-9-5-4-8-12(15-9)17-13(18)16-11-7-3-2-6-10(11)14/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea?
1-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea 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-chlorophenyl)-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3005367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).