6-chloro-2,4-dimethylquinoline-8-carbothioamide

C12H11ClN2S — CID 82574189

IUPAC6-chloro-2,4-dimethylquinoline-8-carbothioamide
SMILESCc1cc(C)c2cc(Cl)cc(C(N)=S)c2n1
InChIInChI=1S/C12H11ClN2S/c1-6-3-7(2)15-11-9(6)4-8(13)5-10(11)12(14)16/h3-5H,1-2H3,(H2,14,16)
InChIKeyGXAWFLGCUBITQJ-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.14
Rot. Bonds1

About 6-chloro-2,4-dimethylquinoline-8-carbothioamide

6-chloro-2,4-dimethylquinoline-8-carbothioamide (PubChem CID 82574189) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 6-chloro-2,4-dimethylquinoline-8-carbothioamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethylquinoline-8-carbothioamide
PubChem CID82574189
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name6-chloro-2,4-dimethylquinoline-8-carbothioamide
SMILESCc1cc(C)c2cc(Cl)cc(C(N)=S)c2n1
InChIInChI=1S/C12H11ClN2S/c1-6-3-7(2)15-11-9(6)4-8(13)5-10(11)12(14)16/h3-5H,1-2H3,(H2,14,16)
InChIKeyGXAWFLGCUBITQJ-UHFFFAOYSA-N
XLogP3.14
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.14
H-Bond Donors ≤ 51
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 6-chloro-2,4-dimethylquinoline-8-carbothioamide?
The IUPAC name of 6-chloro-2,4-dimethylquinoline-8-carbothioamide (CID 82574189) is 6-chloro-2,4-dimethylquinoline-8-carbothioamide.
What is the SMILES notation for 6-chloro-2,4-dimethylquinoline-8-carbothioamide?
The canonical SMILES for 6-chloro-2,4-dimethylquinoline-8-carbothioamide is Cc1cc(C)c2cc(Cl)cc(C(N)=S)c2n1.
What is the InChIKey of 6-chloro-2,4-dimethylquinoline-8-carbothioamide?
The InChIKey is GXAWFLGCUBITQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-6-3-7(2)15-11-9(6)4-8(13)5-10(11)12(14)16/h3-5H,1-2H3,(H2,14,16).
What are the key properties of 6-chloro-2,4-dimethylquinoline-8-carbothioamide?
6-chloro-2,4-dimethylquinoline-8-carbothioamide has a molecular weight of 250.75 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethylquinoline-8-carbothioamide is sourced from PubChem (CID 82574189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).