1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea

C17H29N3O4S — CID 123295547

IUPAC1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea
SMILESCC(O)CNC(CCSCCNC(=O)Nc1ccccc1)C(O)CO
InChIInChI=1S/C17H29N3O4S/c1-13(22)11-19-15(16(23)12-21)7-9-25-10-8-18-17(24)20-14-5-3-2-4-6-14/h2-6,13,15-16,19,21-23H,7-12H2,1H3,(H2,18,20,24)
InChIKeyUBOAVBZBJRJYAU-UHFFFAOYSA-N
MW371.50 g/mol
LogP0.62
Rot. Bonds12

About 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea

1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea (PubChem CID 123295547) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea
PubChem CID123295547
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea
SMILESCC(O)CNC(CCSCCNC(=O)Nc1ccccc1)C(O)CO
InChIInChI=1S/C17H29N3O4S/c1-13(22)11-19-15(16(23)12-21)7-9-25-10-8-18-17(24)20-14-5-3-2-4-6-14/h2-6,13,15-16,19,21-23H,7-12H2,1H3,(H2,18,20,24)
InChIKeyUBOAVBZBJRJYAU-UHFFFAOYSA-N
XLogP0.62
TPSA113.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea?
The IUPAC name of 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea (CID 123295547) is 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea is CC(O)CNC(CCSCCNC(=O)Nc1ccccc1)C(O)CO.
What is the InChIKey of 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea?
The InChIKey is UBOAVBZBJRJYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-13(22)11-19-15(16(23)12-21)7-9-25-10-8-18-17(24)20-14-5-3-2-4-6-14/h2-6,13,15-16,19,21-23H,7-12H2,1H3,(H2,18,20,24).
What are the key properties of 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea?
1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea has a molecular weight of 371.50 g/mol, XLogP of 0.62, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,5-dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea is sourced from PubChem (CID 123295547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).