5-chloro-8-methoxyquinoline-2-carbothioamide

C11H9ClN2OS — CID 82245102

IUPAC5-chloro-8-methoxyquinoline-2-carbothioamide
SMILESCOc1ccc(Cl)c2ccc(C(N)=S)nc12
InChIInChI=1S/C11H9ClN2OS/c1-15-9-5-3-7(12)6-2-4-8(11(13)16)14-10(6)9/h2-5H,1H3,(H2,13,16)
InChIKeyCLIKZSRYIUDCCZ-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.53
Rot. Bonds2

About 5-chloro-8-methoxyquinoline-2-carbothioamide

5-chloro-8-methoxyquinoline-2-carbothioamide (PubChem CID 82245102) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 5-chloro-8-methoxyquinoline-2-carbothioamide.

Molecular Properties

Compound Name5-chloro-8-methoxyquinoline-2-carbothioamide
PubChem CID82245102
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name5-chloro-8-methoxyquinoline-2-carbothioamide
SMILESCOc1ccc(Cl)c2ccc(C(N)=S)nc12
InChIInChI=1S/C11H9ClN2OS/c1-15-9-5-3-7(12)6-2-4-8(11(13)16)14-10(6)9/h2-5H,1H3,(H2,13,16)
InChIKeyCLIKZSRYIUDCCZ-UHFFFAOYSA-N
XLogP2.53
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-8-methoxyquinoline-2-carbothioamide?
The IUPAC name of 5-chloro-8-methoxyquinoline-2-carbothioamide (CID 82245102) is 5-chloro-8-methoxyquinoline-2-carbothioamide.
What is the SMILES notation for 5-chloro-8-methoxyquinoline-2-carbothioamide?
The canonical SMILES for 5-chloro-8-methoxyquinoline-2-carbothioamide is COc1ccc(Cl)c2ccc(C(N)=S)nc12.
What is the InChIKey of 5-chloro-8-methoxyquinoline-2-carbothioamide?
The InChIKey is CLIKZSRYIUDCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c1-15-9-5-3-7(12)6-2-4-8(11(13)16)14-10(6)9/h2-5H,1H3,(H2,13,16).
What are the key properties of 5-chloro-8-methoxyquinoline-2-carbothioamide?
5-chloro-8-methoxyquinoline-2-carbothioamide has a molecular weight of 252.73 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methoxyquinoline-2-carbothioamide is sourced from PubChem (CID 82245102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).