[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea

C14H19N3O6S — CID 45485923

IUPAC[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H19N3O6S/c15-14(24)17-16-5-7-1-3-8(4-2-7)22-13-12(21)11(20)10(19)9(6-18)23-13/h1-5,9-13,18-21H,6H2,(H3,15,17,24)/b16-5-/t9-,10-,11-,12-,13-/m1/s1
InChIKeyDBGYDWDJCGBBIX-LIXADGMHSA-N
MW357.39 g/mol
LogP-1.97
Rot. Bonds5

About [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea

[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea (PubChem CID 45485923) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea
PubChem CID45485923
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H19N3O6S/c15-14(24)17-16-5-7-1-3-8(4-2-7)22-13-12(21)11(20)10(19)9(6-18)23-13/h1-5,9-13,18-21H,6H2,(H3,15,17,24)/b16-5-/t9-,10-,11-,12-,13-/m1/s1
InChIKeyDBGYDWDJCGBBIX-LIXADGMHSA-N
XLogP-1.97
TPSA149.79 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.39
LogP ≤ 5-1.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide
CID 5435659
N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 118715887
N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 3380016
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
2-(hydroxymethyl)-6-(4-methanimidoylphenoxy)oxane-3,4,5-triol
CID 88964794
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide
CID 129448300
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619

Frequently Asked Questions

What is the IUPAC name of [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea (CID 45485923) is [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea is NC(=S)N/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea?
The InChIKey is DBGYDWDJCGBBIX-LIXADGMHSA-N. The full InChI is InChI=1S/C14H19N3O6S/c15-14(24)17-16-5-7-1-3-8(4-2-7)22-13-12(21)11(20)10(19)9(6-18)23-13/h1-5,9-13,18-21H,6H2,(H3,15,17,24)/b16-5-/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea?
[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea has a molecular weight of 357.39 g/mol, XLogP of -1.97, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 45485923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).