N-(4-methyl-2-nitrophenyl)thian-3-amine

C12H16N2O2S — CID 55129449

IUPACN-(4-methyl-2-nitrophenyl)thian-3-amine
SMILESCc1ccc(NC2CCCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2S/c1-9-4-5-11(12(7-9)14(15)16)13-10-3-2-6-17-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeyVZNDOIGLCRGWAT-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.21
Rot. Bonds3

About N-(4-methyl-2-nitrophenyl)thian-3-amine

N-(4-methyl-2-nitrophenyl)thian-3-amine (PubChem CID 55129449) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)thian-3-amine.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)thian-3-amine
PubChem CID55129449
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(4-methyl-2-nitrophenyl)thian-3-amine
SMILESCc1ccc(NC2CCCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2S/c1-9-4-5-11(12(7-9)14(15)16)13-10-3-2-6-17-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeyVZNDOIGLCRGWAT-UHFFFAOYSA-N
XLogP3.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine
CID 102714468
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
CID 64667803
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
CID 133389460
2-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81234540
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)thian-3-amine?
The IUPAC name of N-(4-methyl-2-nitrophenyl)thian-3-amine (CID 55129449) is N-(4-methyl-2-nitrophenyl)thian-3-amine.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)thian-3-amine?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)thian-3-amine is Cc1ccc(NC2CCCSC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)thian-3-amine?
The InChIKey is VZNDOIGLCRGWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-4-5-11(12(7-9)14(15)16)13-10-3-2-6-17-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3.
What are the key properties of N-(4-methyl-2-nitrophenyl)thian-3-amine?
N-(4-methyl-2-nitrophenyl)thian-3-amine has a molecular weight of 252.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)thian-3-amine is sourced from PubChem (CID 55129449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).