2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide

C17H17ClN2S — CID 63520501

IUPAC2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
SMILESCC1Cc2ccccc2N(c2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C17H17ClN2S/c1-11-9-12-5-2-3-7-14(12)20(10-11)15-8-4-6-13(18)16(15)17(19)21/h2-8,11H,9-10H2,1H3,(H2,19,21)
InChIKeyQQVAPKLRMTVGBS-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.30
Rot. Bonds2

About 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide

2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide (PubChem CID 63520501) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
PubChem CID63520501
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
SMILESCC1Cc2ccccc2N(c2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C17H17ClN2S/c1-11-9-12-5-2-3-7-14(12)20(10-11)15-8-4-6-13(18)16(15)17(19)21/h2-8,11H,9-10H2,1H3,(H2,19,21)
InChIKeyQQVAPKLRMTVGBS-UHFFFAOYSA-N
XLogP4.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.30
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-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide (CID 63520501) is 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide is CC1Cc2ccccc2N(c2cccc(Cl)c2C(N)=S)C1.
What is the InChIKey of 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The InChIKey is QQVAPKLRMTVGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-11-9-12-5-2-3-7-14(12)20(10-11)15-8-4-6-13(18)16(15)17(19)21/h2-8,11H,9-10H2,1H3,(H2,19,21).
What are the key properties of 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide has a molecular weight of 316.86 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63520501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).