1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione

C9H14N2O3S2 — CID 139973037

IUPAC1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CCCS)C(=O)N1CCCS
InChIInChI=1S/C9H14N2O3S2/c12-7-8(13)11(4-2-6-16)9(14)10(7)3-1-5-15/h15-16H,1-6H2
InChIKeySMAZZZWCYHVWDP-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.42
Rot. Bonds6

About 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione

1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione (PubChem CID 139973037) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione
PubChem CID139973037
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CCCS)C(=O)N1CCCS
InChIInChI=1S/C9H14N2O3S2/c12-7-8(13)11(4-2-6-16)9(14)10(7)3-1-5-15/h15-16H,1-6H2
InChIKeySMAZZZWCYHVWDP-UHFFFAOYSA-N
XLogP0.42
TPSA57.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione
CID 139973045
methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
CID 21312566
1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
CID 173127689
1-(13-sulfanyltridecyl)pyrrole-2,5-dione
CID 173127544
1-[7-(dimethylamino)heptyl]-3-methylimidazolidine-2,4,5-trione
CID 101131777
3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
CID 171977517
7-(4-methylpentyl)-18-(3-sulfanylpropyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 90919725
1-ethyl-3-(2-hydroxyethyl)imidazolidine-2,4,5-trione
CID 126988687
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
3-(3-sulfanylpropyl)-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 106528289
2-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 10712328
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione (CID 139973037) is 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione is O=C1C(=O)N(CCCS)C(=O)N1CCCS.
What is the InChIKey of 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione?
The InChIKey is SMAZZZWCYHVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c12-7-8(13)11(4-2-6-16)9(14)10(7)3-1-5-15/h15-16H,1-6H2.
What are the key properties of 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione?
1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione has a molecular weight of 262.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 139973037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).