(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate

C15H18N2O2S — CID 8774951

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C15H18N2O2S/c1-4-17-15(16)20-8-11-7-14(18)19-13-6-10(3)9(2)5-12(11)13/h5-7H,4,8H2,1-3H3,(H2,16,17)
InChIKeyVCFAEBSDTMLLPB-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.98
Rot. Bonds3

About (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate

(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate (PubChem CID 8774951) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
PubChem CID8774951
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C15H18N2O2S/c1-4-17-15(16)20-8-11-7-14(18)19-13-6-10(3)9(2)5-12(11)13/h5-7H,4,8H2,1-3H3,(H2,16,17)
InChIKeyVCFAEBSDTMLLPB-UHFFFAOYSA-N
XLogP2.98
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775903
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
CID 8776334
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775078
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776044
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 97069657
(7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate
CID 8776587
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate
CID 56827678
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one
CID 7785053
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775472

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate (CID 8774951) is (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
The InChIKey is VCFAEBSDTMLLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-17-15(16)20-8-11-7-14(18)19-13-6-10(3)9(2)5-12(11)13/h5-7H,4,8H2,1-3H3,(H2,16,17).
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 8774951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).