N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide

C15H19NO2S — CID 6625673

IUPACN-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESCC(C)CCNC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C15H19NO2S/c1-10(2)6-8-16-15(18)12-5-3-4-11-13(17)7-9-19-14(11)12/h3-5,10H,6-9H2,1-2H3,(H,16,18)
InChIKeyNZKPOBOVCLTCNP-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.14
Rot. Bonds4

About N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide

N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide (PubChem CID 6625673) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide
PubChem CID6625673
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameN-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESCC(C)CCNC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C15H19NO2S/c1-10(2)6-8-16-15(18)12-5-3-4-11-13(17)7-9-19-14(11)12/h3-5,10H,6-9H2,1-2H3,(H,16,18)
InChIKeyNZKPOBOVCLTCNP-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide (CID 6625673) is N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide is CC(C)CCNC(=O)c1cccc2c1SCCC2=O.
What is the InChIKey of N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The InChIKey is NZKPOBOVCLTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-10(2)6-8-16-15(18)12-5-3-4-11-13(17)7-9-19-14(11)12/h3-5,10H,6-9H2,1-2H3,(H,16,18).
What are the key properties of N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-oxo-2,3-dihydrothiochromene-8-carboxamide is sourced from PubChem (CID 6625673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).