2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide

C18H20N2S — CID 81270073

IUPAC2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
SMILESCc1cc(N2c3ccccc3CCC2C)ccc1C(N)=S
InChIInChI=1S/C18H20N2S/c1-12-11-15(9-10-16(12)18(19)21)20-13(2)7-8-14-5-3-4-6-17(14)20/h3-6,9-11,13H,7-8H2,1-2H3,(H2,19,21)
InChIKeySUBBUSVHHLAASV-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.10
Rot. Bonds2

About 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide

2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide (PubChem CID 81270073) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
PubChem CID81270073
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
SMILESCc1cc(N2c3ccccc3CCC2C)ccc1C(N)=S
InChIInChI=1S/C18H20N2S/c1-12-11-15(9-10-16(12)18(19)21)20-13(2)7-8-14-5-3-4-6-17(14)20/h3-6,9-11,13H,7-8H2,1-2H3,(H2,19,21)
InChIKeySUBBUSVHHLAASV-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide (CID 81270073) is 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide is Cc1cc(N2c3ccccc3CCC2C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The InChIKey is SUBBUSVHHLAASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-12-11-15(9-10-16(12)18(19)21)20-13(2)7-8-14-5-3-4-6-17(14)20/h3-6,9-11,13H,7-8H2,1-2H3,(H2,19,21).
What are the key properties of 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide has a molecular weight of 296.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 81270073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).