2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile

C13H15N3O2S — CID 79956477

IUPAC2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
SMILESCC1SCCCC1Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H15N3O2S/c1-9-12(3-2-6-19-9)15-13-5-4-11(16(17)18)7-10(13)8-14/h4-5,7,9,12,15H,2-3,6H2,1H3
InChIKeyIHORKZGWBNMFCW-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.16
Rot. Bonds3

About 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile

2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile (PubChem CID 79956477) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
PubChem CID79956477
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
SMILESCC1SCCCC1Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H15N3O2S/c1-9-12(3-2-6-19-9)15-13-5-4-11(16(17)18)7-10(13)8-14/h4-5,7,9,12,15H,2-3,6H2,1H3
InChIKeyIHORKZGWBNMFCW-UHFFFAOYSA-N
XLogP3.16
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine
CID 114080058
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine
CID 79957396
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile
CID 79957768
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
CID 79912062
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile (CID 79956477) is 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile is CC1SCCCC1Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile?
The InChIKey is IHORKZGWBNMFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-12(3-2-6-19-9)15-13-5-4-11(16(17)18)7-10(13)8-14/h4-5,7,9,12,15H,2-3,6H2,1H3.
What are the key properties of 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile?
2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile has a molecular weight of 277.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 79956477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).