(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate

C18H17N3O3S — CID 8714688

IUPAC(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-3-9-19-18(25)16(20-10-5-4-6-11-20)17(22)14-8-7-13(2)15(12-14)21(23)24/h3-8,10-12,16H,1,9H2,2H3/t16-/m1/s1
InChIKeyZCESBCJBPWLPNV-MRXNPFEDSA-N
MW355.42 g/mol
LogP2.75
Rot. Bonds7

About (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate

(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 8714688) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID8714688
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-3-9-19-18(25)16(20-10-5-4-6-11-20)17(22)14-8-7-13(2)15(12-14)21(23)24/h3-8,10-12,16H,1,9H2,2H3/t16-/m1/s1
InChIKeyZCESBCJBPWLPNV-MRXNPFEDSA-N
XLogP2.75
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 7912721
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82349524
(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135794899
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
CID 4992435
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
CID 61311443
4-methyl-N-[(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 4183626

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate (CID 8714688) is (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate is C=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1.
What is the InChIKey of (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is ZCESBCJBPWLPNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-9-19-18(25)16(20-10-5-4-6-11-20)17(22)14-8-7-13(2)15(12-14)21(23)24/h3-8,10-12,16H,1,9H2,2H3/t16-/m1/s1.
What are the key properties of (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 355.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 8714688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).