1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride

C12H14ClN3O3S — CID 3076752

IUPAC1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride
SMILESCOc1cccc(N2C(=O)C(=O)N(CCN)C2=S)c1.Cl
InChIInChI=1S/C12H13N3O3S.ClH/c1-18-9-4-2-3-8(7-9)15-11(17)10(16)14(6-5-13)12(15)19;/h2-4,7H,5-6,13H2,1H3;1H
InChIKeyWJHCQMPSRIXDNB-UHFFFAOYSA-N
MW315.78 g/mol
LogP0.54
Rot. Bonds4

About 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride

1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride (PubChem CID 3076752) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride
PubChem CID3076752
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride
SMILESCOc1cccc(N2C(=O)C(=O)N(CCN)C2=S)c1.Cl
InChIInChI=1S/C12H13N3O3S.ClH/c1-18-9-4-2-3-8(7-9)15-11(17)10(16)14(6-5-13)12(15)19;/h2-4,7H,5-6,13H2,1H3;1H
InChIKeyWJHCQMPSRIXDNB-UHFFFAOYSA-N
XLogP0.54
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride?
The IUPAC name of 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride (CID 3076752) is 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride.
What is the SMILES notation for 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride?
The canonical SMILES for 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride is COc1cccc(N2C(=O)C(=O)N(CCN)C2=S)c1.Cl.
What is the InChIKey of 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride?
The InChIKey is WJHCQMPSRIXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S.ClH/c1-18-9-4-2-3-8(7-9)15-11(17)10(16)14(6-5-13)12(15)19;/h2-4,7H,5-6,13H2,1H3;1H.
What are the key properties of 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride?
1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride has a molecular weight of 315.78 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidine-4,5-dione;hydrochloride is sourced from PubChem (CID 3076752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).