1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

C11H22N2O5S — CID 3627728

IUPAC1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESCCCCNC(=S)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H22N2O5S/c1-2-3-4-12-11(19)13-10-9(17)8(16)7(15)6(5-14)18-10/h6-10,14-17H,2-5H2,1H3,(H2,12,13,19)
InChIKeyDGDXQFRDCRNXJN-UHFFFAOYSA-N
MW294.37 g/mol
LogP-1.95
Rot. Bonds5

About 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 3627728) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID3627728
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESCCCCNC(=S)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H22N2O5S/c1-2-3-4-12-11(19)13-10-9(17)8(16)7(15)6(5-14)18-10/h6-10,14-17H,2-5H2,1H3,(H2,12,13,19)
InChIKeyDGDXQFRDCRNXJN-UHFFFAOYSA-N
XLogP-1.95
TPSA114.21 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.37
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 3627728) is 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is CCCCNC(=S)NC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is DGDXQFRDCRNXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-2-3-4-12-11(19)13-10-9(17)8(16)7(15)6(5-14)18-10/h6-10,14-17H,2-5H2,1H3,(H2,12,13,19).
What are the key properties of 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 294.37 g/mol, XLogP of -1.95, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 3627728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).