(7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate

C17H22N2O2S — CID 8776587

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate
SMILESCCc1ccc2c(CS/C(N)=N/C(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O2S/c1-5-11-6-7-13-12(9-15(20)21-14(13)8-11)10-22-16(18)19-17(2,3)4/h6-9H,5,10H2,1-4H3,(H2,18,19)
InChIKeyAJBXZKKYNARNQL-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.70
Rot. Bonds3

About (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate

(7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate (PubChem CID 8776587) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate
PubChem CID8776587
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate
SMILESCCc1ccc2c(CS/C(N)=N/C(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O2S/c1-5-11-6-7-13-12(9-15(20)21-14(13)8-11)10-22-16(18)19-17(2,3)4/h6-9H,5,10H2,1-4H3,(H2,18,19)
InChIKeyAJBXZKKYNARNQL-UHFFFAOYSA-N
XLogP3.70
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.70
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

(7-ethyl-2-oxochromen-4-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776428
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
7-ethyl-4-methylchromen-2-one
CID 5160585
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 7989534
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775078
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate (CID 8776587) is (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate is CCc1ccc2c(CS/C(N)=N/C(C)(C)C)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate?
The InChIKey is AJBXZKKYNARNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-5-11-6-7-13-12(9-15(20)21-14(13)8-11)10-22-16(18)19-17(2,3)4/h6-9H,5,10H2,1-4H3,(H2,18,19).
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate?
(7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate has a molecular weight of 318.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl N'-tert-butylcarbamimidothioate is sourced from PubChem (CID 8776587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).