chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate

C13H18ClN3O5SZn — CID 44817599

IUPACchlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate
SMILESCl[Zn+].[O-][C@H]1C(NNC(=S)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18N3O5S.ClH.Zn/c17-6-8-9(18)10(19)11(20)12(21-8)15-16-13(22)14-7-4-2-1-3-5-7;;/h1-5,8-12,15,17-19H,6H2,(H2,14,16,22);1H;/q-1;;+2/p-1/t8-,9-,10+,11-,12?;;/m1../s1
InChIKeyYIODJHPISBLXPA-WEZOLOTASA-M
MW429.21 g/mol
LogP-1.67
Rot. Bonds4

About chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate

chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate (PubChem CID 44817599) has the molecular formula C13H18ClN3O5SZn and a molecular weight of 429.21 g/mol. Its IUPAC name is chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate.

Molecular Properties

Compound Namechlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate
PubChem CID44817599
Molecular FormulaC13H18ClN3O5SZn
Molecular Weight429.21 g/mol
Exact Mass426.99
IUPAC Namechlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate
SMILESCl[Zn+].[O-][C@H]1C(NNC(=S)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18N3O5S.ClH.Zn/c17-6-8-9(18)10(19)11(20)12(21-8)15-16-13(22)14-7-4-2-1-3-5-7;;/h1-5,8-12,15,17-19H,6H2,(H2,14,16,22);1H;/q-1;;+2/p-1/t8-,9-,10+,11-,12?;;/m1../s1
InChIKeyYIODJHPISBLXPA-WEZOLOTASA-M
XLogP-1.67
TPSA129.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.21
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
CID 124909209
1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea
CID 118712488
1-(4-sulfamoylphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57394771
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
CID 131865322
5-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 175827969
1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea
CID 58166324
1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea
CID 1369641

Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate?
The IUPAC name of chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate (CID 44817599) is chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate.
What is the SMILES notation for chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate?
The canonical SMILES for chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate is Cl[Zn+].[O-][C@H]1C(NNC(=S)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate?
The InChIKey is YIODJHPISBLXPA-WEZOLOTASA-M. The full InChI is InChI=1S/C13H18N3O5S.ClH.Zn/c17-6-8-9(18)10(19)11(20)12(21-8)15-16-13(22)14-7-4-2-1-3-5-7;;/h1-5,8-12,15,17-19H,6H2,(H2,14,16,22);1H;/q-1;;+2/p-1/t8-,9-,10+,11-,12?;;/m1../s1.
What are the key properties of chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate?
chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate has a molecular weight of 429.21 g/mol, XLogP of -1.67, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate is sourced from PubChem (CID 44817599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).