1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea

C13H30N4O3S4 — CID 91040116

IUPAC1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea
SMILESO=C(NCCS)N(CCS)C(NCCS)C(O)C(O)CNCCS
InChIInChI=1S/C13H30N4O3S4/c18-10(9-14-1-5-21)11(19)12(15-2-6-22)17(4-8-24)13(20)16-3-7-23/h10-12,14-15,18-19,21-24H,1-9H2,(H,16,20)
InChIKeyRLGGBXVNNUMZJP-UHFFFAOYSA-N
MW418.68 g/mol
LogP-1.06
Rot. Bonds14

About 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea

1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea (PubChem CID 91040116) has the molecular formula C13H30N4O3S4 and a molecular weight of 418.68 g/mol. Its IUPAC name is 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea.

Molecular Properties

Compound Name1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea
PubChem CID91040116
Molecular FormulaC13H30N4O3S4
Molecular Weight418.68 g/mol
Exact Mass418.12
IUPAC Name1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea
SMILESO=C(NCCS)N(CCS)C(NCCS)C(O)C(O)CNCCS
InChIInChI=1S/C13H30N4O3S4/c18-10(9-14-1-5-21)11(19)12(15-2-6-22)17(4-8-24)13(20)16-3-7-23/h10-12,14-15,18-19,21-24H,1-9H2,(H,16,20)
InChIKeyRLGGBXVNNUMZJP-UHFFFAOYSA-N
XLogP-1.06
TPSA96.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 5-1.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea?
The IUPAC name of 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea (CID 91040116) is 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea.
What is the SMILES notation for 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea?
The canonical SMILES for 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea is O=C(NCCS)N(CCS)C(NCCS)C(O)C(O)CNCCS.
What is the InChIKey of 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea?
The InChIKey is RLGGBXVNNUMZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O3S4/c18-10(9-14-1-5-21)11(19)12(15-2-6-22)17(4-8-24)13(20)16-3-7-23/h10-12,14-15,18-19,21-24H,1-9H2,(H,16,20).
What are the key properties of 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea?
1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea has a molecular weight of 418.68 g/mol, XLogP of -1.06, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea is sourced from PubChem (CID 91040116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).