(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide

C13H16N4O7S — CID 177475790

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide
SMILESNC(=O)[C@H]1O[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16N4O7S/c14-11(21)10-8(19)7(18)9(20)12(24-10)16-13(25)15-5-1-3-6(4-2-5)17(22)23/h1-4,7-10,12,18-20H,(H2,14,21)(H2,15,16,25)/t7-,8-,9+,10-,12+/m0/s1
InChIKeyZLEFZYAPANBUPK-GOVZDWNOSA-N
MW372.36 g/mol
LogP-1.83
Rot. Bonds4

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide (PubChem CID 177475790) has the molecular formula C13H16N4O7S and a molecular weight of 372.36 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide
PubChem CID177475790
Molecular FormulaC13H16N4O7S
Molecular Weight372.36 g/mol
Exact Mass372.07
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide
SMILESNC(=O)[C@H]1O[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16N4O7S/c14-11(21)10-8(19)7(18)9(20)12(24-10)16-13(25)15-5-1-3-6(4-2-5)17(22)23/h1-4,7-10,12,18-20H,(H2,14,21)(H2,15,16,25)/t7-,8-,9+,10-,12+/m0/s1
InChIKeyZLEFZYAPANBUPK-GOVZDWNOSA-N
XLogP-1.83
TPSA180.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.36
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 25023344
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 10720912
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide (CID 177475790) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide is NC(=O)[C@H]1O[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide?
The InChIKey is ZLEFZYAPANBUPK-GOVZDWNOSA-N. The full InChI is InChI=1S/C13H16N4O7S/c14-11(21)10-8(19)7(18)9(20)12(24-10)16-13(25)15-5-1-3-6(4-2-5)17(22)23/h1-4,7-10,12,18-20H,(H2,14,21)(H2,15,16,25)/t7-,8-,9+,10-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide has a molecular weight of 372.36 g/mol, XLogP of -1.83, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide is sourced from PubChem (CID 177475790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).