(E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate

C18H22N2O2S — CID 176957825

IUPAC(E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate
SMILESCC/C=C(\N)S.[H]/N=C(\C)c1cccc2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H13NO2.C4H9NS/c1-9(15)12-5-3-4-10-8-11(14(16)17-2)6-7-13(10)12;1-2-3-4(5)6/h3-8,15H,1-2H3;3,6H,2,5H2,1H3/b15-9+;4-3+
InChIKeyZXFNBVSKSXONND-DYEWSOARSA-N
MW330.45 g/mol
LogP4.14
Rot. Bonds3

About (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate

(E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate (PubChem CID 176957825) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name(E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate
PubChem CID176957825
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate
SMILESCC/C=C(\N)S.[H]/N=C(\C)c1cccc2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H13NO2.C4H9NS/c1-9(15)12-5-3-4-10-8-11(14(16)17-2)6-7-13(10)12;1-2-3-4(5)6/h3-8,15H,1-2H3;3,6H,2,5H2,1H3/b15-9+;4-3+
InChIKeyZXFNBVSKSXONND-DYEWSOARSA-N
XLogP4.14
TPSA76.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol
CID 176957637
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
methyl 5-(propan-2-ylcarbamoyl)naphthalene-2-carboxylate
CID 163232995
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 6-formamidonaphthalene-1-carboxylate
CID 168651733
methyl 4-carbamimidoyl-3-hydroxybenzoate
CID 136830223
3-methoxycarbonyl-5-(naphthalene-1-carbonyl)benzoic acid
CID 174782525
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 6-methoxycarbonyloxynaphthalene-1-carboxylate
CID 22895779

Frequently Asked Questions

What is the IUPAC name of (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate?
The IUPAC name of (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate (CID 176957825) is (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate.
What is the SMILES notation for (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate?
The canonical SMILES for (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate is CC/C=C(\N)S.[H]/N=C(\C)c1cccc2cc(C(=O)OC)ccc12.
What is the InChIKey of (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate?
The InChIKey is ZXFNBVSKSXONND-DYEWSOARSA-N. The full InChI is InChI=1S/C14H13NO2.C4H9NS/c1-9(15)12-5-3-4-10-8-11(14(16)17-2)6-7-13(10)12;1-2-3-4(5)6/h3-8,15H,1-2H3;3,6H,2,5H2,1H3/b15-9+;4-3+.
What are the key properties of (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate?
(E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate is sourced from PubChem (CID 176957825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).