4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile

C12H15N3O2S — CID 115899310

IUPAC4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
SMILESCCC(CSC)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2S/c1-3-10(8-18-2)14-11-5-4-9(7-13)6-12(11)15(16)17/h4-6,10,14H,3,8H2,1-2H3
InChIKeyIAMZGHJMXZEXJN-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.02
Rot. Bonds6

About 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile

4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile (PubChem CID 115899310) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
PubChem CID115899310
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
SMILESCCC(CSC)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2S/c1-3-10(8-18-2)14-11-5-4-9(7-13)6-12(11)15(16)17/h4-6,10,14H,3,8H2,1-2H3
InChIKeyIAMZGHJMXZEXJN-UHFFFAOYSA-N
XLogP3.02
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.02
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

4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
CID 107857414
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile (CID 115899310) is 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile is CCC(CSC)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile?
The InChIKey is IAMZGHJMXZEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-10(8-18-2)14-11-5-4-9(7-13)6-12(11)15(16)17/h4-6,10,14H,3,8H2,1-2H3.
What are the key properties of 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile?
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile has a molecular weight of 265.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 115899310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).