2-methyl-6-phenylmethoxyquinoline-4-carbothioamide

C18H16N2OS — CID 82574282

IUPAC2-methyl-6-phenylmethoxyquinoline-4-carbothioamide
SMILESCc1cc(C(N)=S)c2cc(OCc3ccccc3)ccc2n1
InChIInChI=1S/C18H16N2OS/c1-12-9-16(18(19)22)15-10-14(7-8-17(15)20-12)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,19,22)
InChIKeyIOUYXPVMNBURLS-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.76
Rot. Bonds4

About 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide

2-methyl-6-phenylmethoxyquinoline-4-carbothioamide (PubChem CID 82574282) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-6-phenylmethoxyquinoline-4-carbothioamide
PubChem CID82574282
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-methyl-6-phenylmethoxyquinoline-4-carbothioamide
SMILESCc1cc(C(N)=S)c2cc(OCc3ccccc3)ccc2n1
InChIInChI=1S/C18H16N2OS/c1-12-9-16(18(19)22)15-10-14(7-8-17(15)20-12)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,19,22)
InChIKeyIOUYXPVMNBURLS-UHFFFAOYSA-N
XLogP3.76
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(2-methylpropan-2-yl)oxy]quinoline-4-carbothioamide
CID 82574279
2-methyl-6-phenylmethoxyquinoline-4-carbonitrile
CID 82573318
benzyl 6-methoxy-2-methylquinoline-4-carboxylate
CID 164676582
2-methyl-6-phenylmethoxyquinoline
CID 82580854
2,3-dimethyl-6-phenylmethoxyquinolin-4-amine
CID 62204130
(4-methyl-6-phenylmethoxyquinolin-2-yl)methanol
CID 82576433
2-chloro-4-methyl-6-phenylmethoxyquinoline
CID 82580959
N-(3,5-dimethylphenyl)-2-(2-methyl-6-phenylmethoxyquinolin-4-yl)oxyacetamide
CID 155925750
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
4-methyl-6-phenylmethoxyquinoline-2-carbonitrile
CID 82573287
2-ethyl-6-phenylmethoxyquinolin-4-amine
CID 62204129
4-methyl-6-phenylmethoxyquinoline-2-carbaldehyde
CID 82573841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide?
The IUPAC name of 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide (CID 82574282) is 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide.
What is the SMILES notation for 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide?
The canonical SMILES for 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide is Cc1cc(C(N)=S)c2cc(OCc3ccccc3)ccc2n1.
What is the InChIKey of 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide?
The InChIKey is IOUYXPVMNBURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-12-9-16(18(19)22)15-10-14(7-8-17(15)20-12)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,19,22).
What are the key properties of 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide?
2-methyl-6-phenylmethoxyquinoline-4-carbothioamide has a molecular weight of 308.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenylmethoxyquinoline-4-carbothioamide is sourced from PubChem (CID 82574282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).