6-butoxy-4-methylquinoline-2-carbothioamide

C15H18N2OS — CID 82574245

IUPAC6-butoxy-4-methylquinoline-2-carbothioamide
SMILESCCCCOc1ccc2nc(C(N)=S)cc(C)c2c1
InChIInChI=1S/C15H18N2OS/c1-3-4-7-18-11-5-6-13-12(9-11)10(2)8-14(17-13)15(16)19/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,19)
InChIKeyJMGPEOPQCOVRSK-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.36
Rot. Bonds5

About 6-butoxy-4-methylquinoline-2-carbothioamide

6-butoxy-4-methylquinoline-2-carbothioamide (PubChem CID 82574245) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 6-butoxy-4-methylquinoline-2-carbothioamide.

Molecular Properties

Compound Name6-butoxy-4-methylquinoline-2-carbothioamide
PubChem CID82574245
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name6-butoxy-4-methylquinoline-2-carbothioamide
SMILESCCCCOc1ccc2nc(C(N)=S)cc(C)c2c1
InChIInChI=1S/C15H18N2OS/c1-3-4-7-18-11-5-6-13-12(9-11)10(2)8-14(17-13)15(16)19/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,19)
InChIKeyJMGPEOPQCOVRSK-UHFFFAOYSA-N
XLogP3.36
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-4-methylquinoline-2-carboxylic acid
CID 82574771
4-hexoxy-2-methylbenzenecarbothioamide
CID 81277711
2-methyl-6-propoxyquinolin-4-amine
CID 62329208
(6-ethoxy-4-methylquinolin-2-yl)hydrazine
CID 82017717
[4-methyl-6-(2-methylpropoxy)quinolin-2-yl]methanamine
CID 82573659
(4-butoxy-6-methoxy-3-methylquinolin-2-yl)methanol
CID 70839350
5-butoxy-2H-benzotriazole
CID 14093895
6-[4-(4-amino-2-methylquinolin-6-yl)oxybutoxy]-2-methylquinolin-4-amine;dihydrochloride
CID 163277411
1-(6-methoxy-4-methylquinolin-2-yl)ethanone
CID 82576202
3-ethyl-2-methyl-6-propoxyquinolin-4-amine
CID 62329382
(2-methyl-6-propoxy-3-propylquinolin-4-yl) carbamimidothioate;hydrochloride
CID 16682433
methyl 6-butyl-4-methylquinoline-2-carboxylate
CID 82574615

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-methylquinoline-2-carbothioamide?
The IUPAC name of 6-butoxy-4-methylquinoline-2-carbothioamide (CID 82574245) is 6-butoxy-4-methylquinoline-2-carbothioamide.
What is the SMILES notation for 6-butoxy-4-methylquinoline-2-carbothioamide?
The canonical SMILES for 6-butoxy-4-methylquinoline-2-carbothioamide is CCCCOc1ccc2nc(C(N)=S)cc(C)c2c1.
What is the InChIKey of 6-butoxy-4-methylquinoline-2-carbothioamide?
The InChIKey is JMGPEOPQCOVRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-4-7-18-11-5-6-13-12(9-11)10(2)8-14(17-13)15(16)19/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,19).
What are the key properties of 6-butoxy-4-methylquinoline-2-carbothioamide?
6-butoxy-4-methylquinoline-2-carbothioamide has a molecular weight of 274.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-methylquinoline-2-carbothioamide is sourced from PubChem (CID 82574245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).