3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide

C17H18N2O3S — CID 14182637

IUPAC3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide
SMILESCC1(C)Oc2ccc(C(N)=S)cc2C(n2ccccc2=O)C1O
InChIInChI=1S/C17H18N2O3S/c1-17(2)15(21)14(19-8-4-3-5-13(19)20)11-9-10(16(18)23)6-7-12(11)22-17/h3-9,14-15,21H,1-2H3,(H2,18,23)
InChIKeyDAWYTTLNCYZXBX-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.60
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide

3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide (PubChem CID 14182637) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide
PubChem CID14182637
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide
SMILESCC1(C)Oc2ccc(C(N)=S)cc2C(n2ccccc2=O)C1O
InChIInChI=1S/C17H18N2O3S/c1-17(2)15(21)14(19-8-4-3-5-13(19)20)11-9-10(16(18)23)6-7-12(11)22-17/h3-9,14-15,21H,1-2H3,(H2,18,23)
InChIKeyDAWYTTLNCYZXBX-UHFFFAOYSA-N
XLogP1.60
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Emakalim
CID 9839143
(12s)-12-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-1,13-Diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-Pentaene-14,18-Dione
CID 71581445
6-cyano-3,4-dihydro-2,2-dimethyl-trans-4-(2-oxo-1-piperidinyl)-2H-benzo[b]pyran-3-ol
CID 13151176
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
CID 44333804
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 44333772
1-[(3S,4R)-3-hydroxy-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 14743534
1-[(3S,4R)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 14743536
trans-6-cyano-2,2-bisfluoromethyl-3,4-dihydro-4-(1,2-dihydro-2-oxo-1-pyridyl)-2H-1-benzopyran-3-ol
CID 44329691
Trans-6-pentafluoroethyl-2,2-bisfluoromethyl-3,4-dihydro-4-(1,2-dihydro-2-oxo-1-pyridyl)-2H-1-benzopyran-3-ol
CID 44329937
Emd 56431
CID 130006
2,2-Dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbothioamide
CID 14182565
trans-6-Acetyl-4-(l,2-dihydro-2-oxopyrid-1-yl)-2,2-dimethylchroman-3-ol
CID 14182597

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide (CID 14182637) is 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide is CC1(C)Oc2ccc(C(N)=S)cc2C(n2ccccc2=O)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide?
The InChIKey is DAWYTTLNCYZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-17(2)15(21)14(19-8-4-3-5-13(19)20)11-9-10(16(18)23)6-7-12(11)22-17/h3-9,14-15,21H,1-2H3,(H2,18,23).
What are the key properties of 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide?
3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide has a molecular weight of 330.41 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbothioamide is sourced from PubChem (CID 14182637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).