(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid

C7H13N3O6S — CID 124776177

IUPAC(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid
SMILESNC(=S)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C7H13N3O6S/c8-7(17)10-9-1-2(11)3(12)4(13)5(14)6(15)16/h1-5,11-14H,(H,15,16)(H3,8,10,17)/b9-1-/t2-,3-,4-,5+/m0/s1
InChIKeyFYVFRAZBUUUFJP-KYPONETRSA-N
MW267.26 g/mol
LogP-3.67
Rot. Bonds6

About (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid

(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid (PubChem CID 124776177) has the molecular formula C7H13N3O6S and a molecular weight of 267.26 g/mol. Its IUPAC name is (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID124776177
Molecular FormulaC7H13N3O6S
Molecular Weight267.26 g/mol
Exact Mass267.05
IUPAC Name(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid
SMILESNC(=S)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C7H13N3O6S/c8-7(17)10-9-1-2(11)3(12)4(13)5(14)6(15)16/h1-5,11-14H,(H,15,16)(H3,8,10,17)/b9-1-/t2-,3-,4-,5+/m0/s1
InChIKeyFYVFRAZBUUUFJP-KYPONETRSA-N
XLogP-3.67
TPSA168.63 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.26
LogP ≤ 5-3.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]urea
CID 129449936
[(Z)-2,2-dichloroethylideneamino]thiourea
CID 6044632
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea
CID 135189825
(2S,3S,4R,5S)-6-amino-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 167483909
azane;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 90473080
(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid
CID 10640063
ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate
CID 3927458
alumane;copper;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175292865
sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174175458
sodium;hydride;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362535

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid?
The IUPAC name of (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid (CID 124776177) is (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid?
The canonical SMILES for (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid is NC(=S)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid?
The InChIKey is FYVFRAZBUUUFJP-KYPONETRSA-N. The full InChI is InChI=1S/C7H13N3O6S/c8-7(17)10-9-1-2(11)3(12)4(13)5(14)6(15)16/h1-5,11-14H,(H,15,16)(H3,8,10,17)/b9-1-/t2-,3-,4-,5+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid?
(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid has a molecular weight of 267.26 g/mol, XLogP of -3.67, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid is sourced from PubChem (CID 124776177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).