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

C7H14N2O5S — CID 3035110

IUPAC[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNC(=S)NC1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14N2O5S/c8-7(15)9-6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9,15)/t2?,3-,4+,5-,6?/m0/s1
InChIKeyNFLXFOWCDDYFIR-CQGHMCOMSA-N
MW238.26 g/mol
LogP-3.38
Rot. Bonds2

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

[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 3035110) has the molecular formula C7H14N2O5S and a molecular weight of 238.26 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID3035110
Molecular FormulaC7H14N2O5S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNC(=S)NC1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14N2O5S/c8-7(15)9-6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9,15)/t2?,3-,4+,5-,6?/m0/s1
InChIKeyNFLXFOWCDDYFIR-CQGHMCOMSA-N
XLogP-3.38
TPSA128.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.26
LogP ≤ 5-3.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
CID 176657613
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine
CID 3837727
1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
CID 58400267
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]morpholine-4-carbothioamide
CID 54170448
4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
CID 54410292
2-amino-N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide;hydrochloride
CID 171381064
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
O-cyclohexyl N-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate
CID 667833

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 3035110) is [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is NC(=S)NC1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is NFLXFOWCDDYFIR-CQGHMCOMSA-N. The full InChI is InChI=1S/C7H14N2O5S/c8-7(15)9-6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9,15)/t2?,3-,4+,5-,6?/m0/s1.
What are the key properties of [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 238.26 g/mol, XLogP of -3.38, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 3035110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).