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

C18H20N2S — CID 63543703

IUPAC2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide
SMILESCC1Cc2ccccc2N(Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C18H20N2S/c1-13-10-14-6-3-5-9-17(14)20(11-13)12-15-7-2-4-8-16(15)18(19)21/h2-9,13H,10-12H2,1H3,(H2,19,21)
InChIKeyBCCCMUUPMSTHLY-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.52
Rot. Bonds3

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

2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide (PubChem CID 63543703) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide
PubChem CID63543703
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide
SMILESCC1Cc2ccccc2N(Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C18H20N2S/c1-13-10-14-6-3-5-9-17(14)20(11-13)12-15-7-2-4-8-16(15)18(19)21/h2-9,13H,10-12H2,1H3,(H2,19,21)
InChIKeyBCCCMUUPMSTHLY-UHFFFAOYSA-N
XLogP3.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.52
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-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide (CID 63543703) is 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide is CC1Cc2ccccc2N(Cc2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is BCCCMUUPMSTHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13-10-14-6-3-5-9-17(14)20(11-13)12-15-7-2-4-8-16(15)18(19)21/h2-9,13H,10-12H2,1H3,(H2,19,21).
What are the key properties of 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide?
2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 296.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63543703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).