3-nitro-4-(thian-4-ylmethylamino)benzonitrile

C13H15N3O2S — CID 115625273

IUPAC3-nitro-4-(thian-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O2S/c14-8-11-1-2-12(13(7-11)16(17)18)15-9-10-3-5-19-6-4-10/h1-2,7,10,15H,3-6,9H2
InChIKeyBMZRULXTJJPYAY-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.02
Rot. Bonds4

About 3-nitro-4-(thian-4-ylmethylamino)benzonitrile

3-nitro-4-(thian-4-ylmethylamino)benzonitrile (PubChem CID 115625273) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-nitro-4-(thian-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(thian-4-ylmethylamino)benzonitrile
PubChem CID115625273
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-nitro-4-(thian-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O2S/c14-8-11-1-2-12(13(7-11)16(17)18)15-9-10-3-5-19-6-4-10/h1-2,7,10,15H,3-6,9H2
InChIKeyBMZRULXTJJPYAY-UHFFFAOYSA-N
XLogP3.02
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
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-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
3-amino-4-(thian-4-ylmethylamino)benzonitrile
CID 113487266
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
2-amino-N-(4-cyano-2-nitrophenyl)-2-cyclopropylpropanamide
CID 78965442

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(thian-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(thian-4-ylmethylamino)benzonitrile (CID 115625273) is 3-nitro-4-(thian-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(thian-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(thian-4-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCSCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(thian-4-ylmethylamino)benzonitrile?
The InChIKey is BMZRULXTJJPYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-8-11-1-2-12(13(7-11)16(17)18)15-9-10-3-5-19-6-4-10/h1-2,7,10,15H,3-6,9H2.
What are the key properties of 3-nitro-4-(thian-4-ylmethylamino)benzonitrile?
3-nitro-4-(thian-4-ylmethylamino)benzonitrile has a molecular weight of 277.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(thian-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 115625273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).