1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea

C₁₉H₃₀N₂O₅S — CID 163441705

About 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea

1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea (PubChem CID 163441705) has the molecular formula C₁₉H₃₀N₂O₅S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea
• PubChem CID: 163441705
• Molecular Formula: C₁₉H₃₀N₂O₅S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.19
• IUPAC Name: 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea
• SMILES: CC(C)CCOc1ccc(NC(=S)NCC[C@@H]2O[C@H](CO)C(O)C2O)cc1
• InChI: InChI=1S/C19H30N2O5S/c1-12(2)8-10-25-14-5-3-13(4-6-14)21-19(27)20-9-7-15-17(23)18(24)16(11-22)26-15/h3-6,12,15-18,22-24H,7-11H2,1-2H3,(H2,20,21,27)/t15-,16+,17?,18?/m0/s1
• InChIKey: AZCYTLHYZTYDLV-KNXWPPODSA-N
• XLogP: 1.27
• TPSA: 103.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?

The IUPAC name of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea (CID 163441705) is 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea.

What is the SMILES notation for 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?

The canonical SMILES for 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea is CC(C)CCOc1ccc(NC(=S)NCC[C@@H]2O[C@H](CO)C(O)C2O)cc1.

What is the InChIKey of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?

The InChIKey is AZCYTLHYZTYDLV-KNXWPPODSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-12(2)8-10-25-14-5-3-13(4-6-14)21-19(27)20-9-7-15-17(23)18(24)16(11-22)26-15/h3-6,12,15-18,22-24H,7-11H2,1-2H3,(H2,20,21,27)/t15-,16+,17?,18?/m0/s1.

What are the key properties of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?

1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea has a molecular weight of 398.53 g/mol, XLogP of 1.27, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea is sourced from PubChem (CID 163441705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163441705 — identifiers, structure, computed properties (public domain)

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