2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide

C17H16N2O2S — CID 14182565

IUPAC2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(N)=S)ccc2O1
InChIInChI=1S/C17H16N2O2S/c1-17(2)10-13(19-8-4-3-5-15(19)20)12-9-11(16(18)22)6-7-14(12)21-17/h3-10H,1-2H3,(H2,18,22)
InChIKeyXUNHLHCXHFWEKJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.54
Rot. Bonds2

About 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide

2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide (PubChem CID 14182565) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide
PubChem CID14182565
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(N)=S)ccc2O1
InChIInChI=1S/C17H16N2O2S/c1-17(2)10-13(19-8-4-3-5-15(19)20)12-9-11(16(18)22)6-7-14(12)21-17/h3-10H,1-2H3,(H2,18,22)
InChIKeyXUNHLHCXHFWEKJ-UHFFFAOYSA-N
XLogP2.54
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide?
The IUPAC name of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide (CID 14182565) is 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide?
The canonical SMILES for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide is CC1(C)C=C(n2ccccc2=O)c2cc(C(N)=S)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide?
The InChIKey is XUNHLHCXHFWEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-17(2)10-13(19-8-4-3-5-15(19)20)12-9-11(16(18)22)6-7-14(12)21-17/h3-10H,1-2H3,(H2,18,22).
What are the key properties of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide?
2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide has a molecular weight of 312.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide is sourced from PubChem (CID 14182565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).