(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate

C16H19NO3S2 — CID 8818136

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C16H19NO3S2/c1-4-17(5-2)16(21)22-9-11-8-14(19)20-15-10(3)13(18)7-6-12(11)15/h6-8,18H,4-5,9H2,1-3H3
InChIKeyQPOWPAVYBBCRFZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.67
Rot. Bonds4

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 8818136) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate
PubChem CID8818136
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C16H19NO3S2/c1-4-17(5-2)16(21)22-9-11-8-14(19)20-15-10(3)13(18)7-6-12(11)15/h6-8,18H,4-5,9H2,1-3H3
InChIKeyQPOWPAVYBBCRFZ-UHFFFAOYSA-N
XLogP3.67
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
CID 8605334
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 78759375
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate (CID 8818136) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1cc(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is QPOWPAVYBBCRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-4-17(5-2)16(21)22-9-11-8-14(19)20-15-10(3)13(18)7-6-12(11)15/h6-8,18H,4-5,9H2,1-3H3.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 337.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).