[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate

C18H17N3O3S2 — CID 2308137

IUPAC[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCCc3cc(SC#N)ccc32)cc1
InChIInChI=1S/C18H17N3O3S2/c1-13-4-7-16(8-5-13)26(23,24)20-18(22)21-10-2-3-14-11-15(25-12-19)6-9-17(14)21/h4-9,11H,2-3,10H2,1H3,(H,20,22)
InChIKeyHOCIUQIACBBSKS-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.42
Rot. Bonds3

About [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate

[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate (PubChem CID 2308137) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate
PubChem CID2308137
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCCc3cc(SC#N)ccc32)cc1
InChIInChI=1S/C18H17N3O3S2/c1-13-4-7-16(8-5-13)26(23,24)20-18(22)21-10-2-3-14-11-15(25-12-19)6-9-17(14)21/h4-9,11H,2-3,10H2,1H3,(H,20,22)
InChIKeyHOCIUQIACBBSKS-UHFFFAOYSA-N
XLogP3.42
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2,3-dihydroindole-1-carboxamide
CID 110316012
[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
CID 7938410
6-fluoro-N-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydroquinoline-1-carboxamide
CID 110635108
1-acetyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3236116
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
5-[(4-methylphenyl)sulfamoyl]-N-propyl-2,3-dihydroindole-1-carboxamide
CID 53059050
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)sulfonylurea
CID 110370826
1-(4-chlorobenzoyl)-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248002
4-fluoro-N-[4-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzenesulfonamide
CID 37332333
1-acetyl-N-(2,4-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 7401545
N-(1-benzoyl-2,3-dihydroindol-5-yl)-4-methylbenzenesulfonamide
CID 112506160
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate?
The IUPAC name of [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate (CID 2308137) is [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate.
What is the SMILES notation for [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate?
The canonical SMILES for [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate is Cc1ccc(S(=O)(=O)NC(=O)N2CCCc3cc(SC#N)ccc32)cc1.
What is the InChIKey of [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate?
The InChIKey is HOCIUQIACBBSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-13-4-7-16(8-5-13)26(23,24)20-18(22)21-10-2-3-14-11-15(25-12-19)6-9-17(14)21/h4-9,11H,2-3,10H2,1H3,(H,20,22).
What are the key properties of [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate?
[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate has a molecular weight of 387.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate is sourced from PubChem (CID 2308137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).