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

C14H19N3O4S2 — CID 10760796

IUPAC3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione
SMILESCCN1CSC(=S)N(C(CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O4S2/c1-2-15-8-16(14(22)23-9-15)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-/m1/s1
InChIKeyDQVNKDJTWZWOPR-ZGTCLIOFSA-N
MW357.46 g/mol
LogP1.56
Rot. Bonds6

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

3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione (PubChem CID 10760796) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione
PubChem CID10760796
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione
SMILESCCN1CSC(=S)N(C(CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O4S2/c1-2-15-8-16(14(22)23-9-15)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-/m1/s1
InChIKeyDQVNKDJTWZWOPR-ZGTCLIOFSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione (CID 10760796) is 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione is CCN1CSC(=S)N(C(CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione?
The InChIKey is DQVNKDJTWZWOPR-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-2-15-8-16(14(22)23-9-15)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-/m1/s1.
What are the key properties of 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione?
3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-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 3-[(1R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-ethyl-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 10760796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).