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

C7H15BrN2O5S — CID 176657613

IUPAC[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
SMILESBr.NC(=S)NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H14N2O5S.BrH/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);1H/t2-,3+,4+,5-,6?;/m1./s1
InChIKeyQMHUMHIOTQSFOS-HLTNBIPTSA-N
MW319.18 g/mol
LogP-2.80
Rot. Bonds2

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

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide (PubChem CID 176657613) has the molecular formula C7H15BrN2O5S and a molecular weight of 319.18 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
PubChem CID176657613
Molecular FormulaC7H15BrN2O5S
Molecular Weight319.18 g/mol
Exact Mass317.99
IUPAC Name[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
SMILESBr.NC(=S)NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H14N2O5S.BrH/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);1H/t2-,3+,4+,5-,6?;/m1./s1
InChIKeyQMHUMHIOTQSFOS-HLTNBIPTSA-N
XLogP-2.80
TPSA128.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.18
LogP ≤ 5-2.80
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

[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
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
4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
CID 54410292
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]morpholine-4-carbothioamide
CID 54170448
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 [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide?
The IUPAC name of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide (CID 176657613) is [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide.
What is the SMILES notation for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide?
The canonical SMILES for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide is Br.NC(=S)NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide?
The InChIKey is QMHUMHIOTQSFOS-HLTNBIPTSA-N. The full InChI is InChI=1S/C7H14N2O5S.BrH/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);1H/t2-,3+,4+,5-,6?;/m1./s1.
What are the key properties of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide?
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide has a molecular weight of 319.18 g/mol, XLogP of -2.80, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide is sourced from PubChem (CID 176657613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).