3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea

C11H21N3O5S — CID 88750270

IUPAC3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea
SMILESC=CCNC(=O)N(S)CC1(CO)NCC(O)C(O)C1O
InChIInChI=1S/C11H21N3O5S/c1-2-3-12-10(19)14(20)5-11(6-15)9(18)8(17)7(16)4-13-11/h2,7-9,13,15-18,20H,1,3-6H2,(H,12,19)
InChIKeyPQXFRZFDAUEJKZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP-2.55
Rot. Bonds5

About 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea

3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea (PubChem CID 88750270) has the molecular formula C11H21N3O5S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea
PubChem CID88750270
Molecular FormulaC11H21N3O5S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea
SMILESC=CCNC(=O)N(S)CC1(CO)NCC(O)C(O)C1O
InChIInChI=1S/C11H21N3O5S/c1-2-3-12-10(19)14(20)5-11(6-15)9(18)8(17)7(16)4-13-11/h2,7-9,13,15-18,20H,1,3-6H2,(H,12,19)
InChIKeyPQXFRZFDAUEJKZ-UHFFFAOYSA-N
XLogP-2.55
TPSA125.29 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.37
LogP ≤ 5-2.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea?
The IUPAC name of 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea (CID 88750270) is 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea.
What is the SMILES notation for 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea?
The canonical SMILES for 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea is C=CCNC(=O)N(S)CC1(CO)NCC(O)C(O)C1O.
What is the InChIKey of 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea?
The InChIKey is PQXFRZFDAUEJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S/c1-2-3-12-10(19)14(20)5-11(6-15)9(18)8(17)7(16)4-13-11/h2,7-9,13,15-18,20H,1,3-6H2,(H,12,19).
What are the key properties of 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea?
3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea has a molecular weight of 307.37 g/mol, XLogP of -2.55, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1-sulfanyl-1-[[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-2-yl]methyl]urea is sourced from PubChem (CID 88750270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).