3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide

C17H22N2OS — CID 80591610

IUPAC3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCc1ccc2c(c1)CCCN2C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C17H22N2OS/c1-11-5-6-14-13(8-11)4-3-7-19(14)16(20)17(15(18)21)9-12(2)10-17/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,18,21)
InChIKeyZFPAWMJPMUJYLX-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.98
Rot. Bonds2

About 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide

3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80591610) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80591610
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCc1ccc2c(c1)CCCN2C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C17H22N2OS/c1-11-5-6-14-13(8-11)4-3-7-19(14)16(20)17(15(18)21)9-12(2)10-17/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,18,21)
InChIKeyZFPAWMJPMUJYLX-UHFFFAOYSA-N
XLogP2.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.98
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

(1-aminocyclobutyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81178918
2-amino-2-methyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 61264398
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 115581852
(3-aminooxolan-3-yl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 64892898
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578642
N'-cyclopentyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboximidamide
CID 62361606
6-methyl-N'-propyl-3,4-dihydro-2H-quinoline-1-carboximidamide
CID 62359573
5-amino-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzamide
CID 61305136
(3,4-dihydroxyphenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 103955497
2-ethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 112762126
2-(methylamino)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 62638376
3-amino-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 64692920

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide (CID 80591610) is 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide is Cc1ccc2c(c1)CCCN2C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is ZFPAWMJPMUJYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11-5-6-14-13(8-11)4-3-7-19(14)16(20)17(15(18)21)9-12(2)10-17/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,18,21).
What are the key properties of 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide?
3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 302.44 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80591610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).