[(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate

C17H26N2O4S — CID 144656588

IUPAC[(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate
SMILESC/N=C(\N)S[C@@H]1CC(O)[C@H](O)C(CCCc2ccc(OC)cc2)O1
InChIInChI=1S/C17H26N2O4S/c1-19-17(18)24-15-10-13(20)16(21)14(23-15)5-3-4-11-6-8-12(22-2)9-7-11/h6-9,13-16,20-21H,3-5,10H2,1-2H3,(H2,18,19)/t13?,14?,15-,16+/m1/s1
InChIKeyWIDHZMXKKYTVOC-FJBKBRRZSA-N
MW354.47 g/mol
LogP1.53
Rot. Bonds6

About [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate

[(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate (PubChem CID 144656588) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate
PubChem CID144656588
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name[(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate
SMILESC/N=C(\N)S[C@@H]1CC(O)[C@H](O)C(CCCc2ccc(OC)cc2)O1
InChIInChI=1S/C17H26N2O4S/c1-19-17(18)24-15-10-13(20)16(21)14(23-15)5-3-4-11-6-8-12(22-2)9-7-11/h6-9,13-16,20-21H,3-5,10H2,1-2H3,(H2,18,19)/t13?,14?,15-,16+/m1/s1
InChIKeyWIDHZMXKKYTVOC-FJBKBRRZSA-N
XLogP1.53
TPSA97.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate?
The IUPAC name of [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate (CID 144656588) is [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate.
What is the SMILES notation for [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate?
The canonical SMILES for [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate is C/N=C(\N)S[C@@H]1CC(O)[C@H](O)C(CCCc2ccc(OC)cc2)O1.
What is the InChIKey of [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate?
The InChIKey is WIDHZMXKKYTVOC-FJBKBRRZSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-19-17(18)24-15-10-13(20)16(21)14(23-15)5-3-4-11-6-8-12(22-2)9-7-11/h6-9,13-16,20-21H,3-5,10H2,1-2H3,(H2,18,19)/t13?,14?,15-,16+/m1/s1.
What are the key properties of [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate?
[(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate has a molecular weight of 354.47 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate is sourced from PubChem (CID 144656588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).