5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione

C14H19N3O4S2 — CID 102013052

IUPAC5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione
SMILESCCN1CN([C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)CSC1=S
InChIInChI=1S/C14H19N3O4S2/c1-2-15-8-16(9-23-14(15)22)12(7-18)13(19)10-3-5-11(6-4-10)17(20)21/h3-6,12-13,18-19H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyKIWBXVHBQCQZSF-STQMWFEESA-N
MW357.46 g/mol
LogP1.56
Rot. Bonds6

About 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione

5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione (PubChem CID 102013052) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione
PubChem CID102013052
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione
SMILESCCN1CN([C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)CSC1=S
InChIInChI=1S/C14H19N3O4S2/c1-2-15-8-16(9-23-14(15)22)12(7-18)13(19)10-3-5-11(6-4-10)17(20)21/h3-6,12-13,18-19H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyKIWBXVHBQCQZSF-STQMWFEESA-N
XLogP1.56
TPSA90.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione
CID 10760796
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98231864
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione (CID 102013052) is 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione is CCN1CN([C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)CSC1=S.
What is the InChIKey of 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione?
The InChIKey is KIWBXVHBQCQZSF-STQMWFEESA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-2-15-8-16(9-23-14(15)22)12(7-18)13(19)10-3-5-11(6-4-10)17(20)21/h3-6,12-13,18-19H,2,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione?
5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione has a molecular weight of 357.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 102013052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).