1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea

C9H19N3O5S — CID 7073792

IUPAC1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
SMILESCNC(=S)N(C)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H19N3O5S/c1-10-9(18)12(2)11-8-7(16)6(15)5(14)4(3-13)17-8/h4-8,11,13-16H,3H2,1-2H3,(H,10,18)/t4-,5+,6+,7+,8+/m0/s1
InChIKeyCZAXWGAIRIMUOG-SLBCVNJHSA-N
MW281.33 g/mol
LogP-3.27
Rot. Bonds3

About 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea

1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea (PubChem CID 7073792) has the molecular formula C9H19N3O5S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
PubChem CID7073792
Molecular FormulaC9H19N3O5S
Molecular Weight281.33 g/mol
Exact Mass281.10
IUPAC Name1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
SMILESCNC(=S)N(C)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H19N3O5S/c1-10-9(18)12(2)11-8-7(16)6(15)5(14)4(3-13)17-8/h4-8,11,13-16H,3H2,1-2H3,(H,10,18)/t4-,5+,6+,7+,8+/m0/s1
InChIKeyCZAXWGAIRIMUOG-SLBCVNJHSA-N
XLogP-3.27
TPSA117.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.33
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
CID 124909209
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
CID 176657613
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate
CID 134517852
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
CID 54410292

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
The IUPAC name of 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea (CID 7073792) is 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea.
What is the SMILES notation for 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
The canonical SMILES for 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea is CNC(=S)N(C)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
The InChIKey is CZAXWGAIRIMUOG-SLBCVNJHSA-N. The full InChI is InChI=1S/C9H19N3O5S/c1-10-9(18)12(2)11-8-7(16)6(15)5(14)4(3-13)17-8/h4-8,11,13-16H,3H2,1-2H3,(H,10,18)/t4-,5+,6+,7+,8+/m0/s1.
What are the key properties of 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea has a molecular weight of 281.33 g/mol, XLogP of -3.27, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea is sourced from PubChem (CID 7073792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).