N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine

C17H22N2O2S — CID 135095113

IUPACN-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine
SMILESCc1ccc2c(C)cc(NC3CCS(=O)(=O)CC3)nc2c1C
InChIInChI=1S/C17H22N2O2S/c1-11-4-5-15-12(2)10-16(19-17(15)13(11)3)18-14-6-8-22(20,21)9-7-14/h4-5,10,14H,6-9H2,1-3H3,(H,18,19)
InChIKeyGXIYBKDHSXXDCP-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.15
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine

N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine (PubChem CID 135095113) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine
PubChem CID135095113
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine
SMILESCc1ccc2c(C)cc(NC3CCS(=O)(=O)CC3)nc2c1C
InChIInChI=1S/C17H22N2O2S/c1-11-4-5-15-12(2)10-16(19-17(15)13(11)3)18-14-6-8-22(20,21)9-7-14/h4-5,10,14H,6-9H2,1-3H3,(H,18,19)
InChIKeyGXIYBKDHSXXDCP-UHFFFAOYSA-N
XLogP3.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine
CID 55079915
4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine
CID 80789043
N-(1,1-dioxothian-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 43615421
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
CID 55091795
2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine
CID 80960819
2-cyclopropyl-4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80960820
4-N-(1,1-dioxothian-4-yl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934204
4-[(7-chloro-4-methylquinolin-2-yl)amino]cyclohexan-1-ol
CID 31196506
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80789316
N-(1,1-dioxothian-4-yl)-4,6-dimethoxypyrimidin-2-amine
CID 115354965
4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 54937722

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine (CID 135095113) is N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine is Cc1ccc2c(C)cc(NC3CCS(=O)(=O)CC3)nc2c1C.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine?
The InChIKey is GXIYBKDHSXXDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-4-5-15-12(2)10-16(19-17(15)13(11)3)18-14-6-8-22(20,21)9-7-14/h4-5,10,14H,6-9H2,1-3H3,(H,18,19).
What are the key properties of N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine?
N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine has a molecular weight of 318.44 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4,7,8-trimethylquinolin-2-amine is sourced from PubChem (CID 135095113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).