2,6-di(propan-2-yl)quinoline-4-carbothioamide

C16H20N2S — CID 82448365

IUPAC2,6-di(propan-2-yl)quinoline-4-carbothioamide
SMILESCC(C)c1ccc2nc(C(C)C)cc(C(N)=S)c2c1
InChIInChI=1S/C16H20N2S/c1-9(2)11-5-6-14-12(7-11)13(16(17)19)8-15(18-14)10(3)4/h5-10H,1-4H3,(H2,17,19)
InChIKeyHWMLCGZJCGJFIA-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.12
Rot. Bonds3

About 2,6-di(propan-2-yl)quinoline-4-carbothioamide

2,6-di(propan-2-yl)quinoline-4-carbothioamide (PubChem CID 82448365) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2,6-di(propan-2-yl)quinoline-4-carbothioamide
PubChem CID82448365
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2,6-di(propan-2-yl)quinoline-4-carbothioamide
SMILESCC(C)c1ccc2nc(C(C)C)cc(C(N)=S)c2c1
InChIInChI=1S/C16H20N2S/c1-9(2)11-5-6-14-12(7-11)13(16(17)19)8-15(18-14)10(3)4/h5-10H,1-4H3,(H2,17,19)
InChIKeyHWMLCGZJCGJFIA-UHFFFAOYSA-N
XLogP4.12
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.12
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-methyl-2-propan-2-ylquinoline-4-carbothioamide
CID 82448167
1-[2,6-di(propan-2-yl)quinolin-4-yl]-N-methylmethanamine
CID 82448355
8-ethyl-2-propan-2-ylquinoline-4-carbothioamide
CID 82447982
2-bromo-6-propan-2-ylquinoline-4-carboxylic acid
CID 82184206
6-propan-2-yl-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3998413
6-ethyl-2-propan-2-ylquinoline-4-carboxylic acid
CID 5133447
(1-amino-1-oxopropan-2-yl) 2-propan-2-ylquinoline-4-carboxylate
CID 42886576
2,8-di(propan-2-yl)phenazine
CID 70800003
2-(5-methylthiophen-2-yl)-6-propan-2-ylquinoline-4-carboxylic acid
CID 4001748
2-propan-2-yloxyquinoline-4-carbothioamide
CID 63886477
7-chloro-2-propan-2-ylquinoline-4-carboxylic acid
CID 60984699
N-ethyl-2-methyl-6-propan-2-ylquinoline-4-carboxamide
CID 53016185

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)quinoline-4-carbothioamide?
The IUPAC name of 2,6-di(propan-2-yl)quinoline-4-carbothioamide (CID 82448365) is 2,6-di(propan-2-yl)quinoline-4-carbothioamide.
What is the SMILES notation for 2,6-di(propan-2-yl)quinoline-4-carbothioamide?
The canonical SMILES for 2,6-di(propan-2-yl)quinoline-4-carbothioamide is CC(C)c1ccc2nc(C(C)C)cc(C(N)=S)c2c1.
What is the InChIKey of 2,6-di(propan-2-yl)quinoline-4-carbothioamide?
The InChIKey is HWMLCGZJCGJFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-9(2)11-5-6-14-12(7-11)13(16(17)19)8-15(18-14)10(3)4/h5-10H,1-4H3,(H2,17,19).
What are the key properties of 2,6-di(propan-2-yl)quinoline-4-carbothioamide?
2,6-di(propan-2-yl)quinoline-4-carbothioamide has a molecular weight of 272.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)quinoline-4-carbothioamide is sourced from PubChem (CID 82448365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).