2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide

C16H20N2S — CID 82448781

IUPAC2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide
SMILESCc1cc2nc(C(C)(C)C)cc(C(N)=S)c2cc1C
InChIInChI=1S/C16H20N2S/c1-9-6-11-12(15(17)19)8-14(16(3,4)5)18-13(11)7-10(9)2/h6-8H,1-5H3,(H2,17,19)
InChIKeyFEJYMQRRSJHOKW-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.78
Rot. Bonds1

About 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide

2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide (PubChem CID 82448781) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide.

Molecular Properties

Compound Name2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide
PubChem CID82448781
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide
SMILESCc1cc2nc(C(C)(C)C)cc(C(N)=S)c2cc1C
InChIInChI=1S/C16H20N2S/c1-9-6-11-12(15(17)19)8-14(16(3,4)5)18-13(11)7-10(9)2/h6-8H,1-5H3,(H2,17,19)
InChIKeyFEJYMQRRSJHOKW-UHFFFAOYSA-N
XLogP3.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-methylpyridine-3-carbothioamide
CID 82452175
(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid
CID 82448792
2-tert-butyl-7-methylquinoline-4-carboxylic acid
CID 82184128
N-[(2-tert-butyl-6,7-dimethylquinolin-4-yl)methyl]butan-1-amine
CID 82448776
2-methyl-6-[(2-methylpropan-2-yl)oxy]quinoline-4-carbothioamide
CID 82574279
6-methyl-2-propan-2-ylquinoline-4-carbothioamide
CID 82448167
2-(3,4-diamino-6,7-dimethylquinolin-2-yl)propan-2-ol
CID 142558003
5-tert-butyl-2-methylbenzenecarbothioamide
CID 82077580
N-[(2-tert-butyl-6,7-dimethylquinolin-4-yl)methyl]cyclopentanamine
CID 82448779
9-tert-butyl-2,3,7-trimethylacridine
CID 157493944
2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide
CID 82448696
2-tert-butyl-6-methylquinolin-4-amine
CID 62202003

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide?
The IUPAC name of 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide (CID 82448781) is 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide.
What is the SMILES notation for 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide?
The canonical SMILES for 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide is Cc1cc2nc(C(C)(C)C)cc(C(N)=S)c2cc1C.
What is the InChIKey of 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide?
The InChIKey is FEJYMQRRSJHOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-9-6-11-12(15(17)19)8-14(16(3,4)5)18-13(11)7-10(9)2/h6-8H,1-5H3,(H2,17,19).
What are the key properties of 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide?
2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide has a molecular weight of 272.42 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,7-dimethylquinoline-4-carbothioamide is sourced from PubChem (CID 82448781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).