4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine

C12H16N2O2S — CID 114285182

IUPAC4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine
SMILESCc1cc(NC2CSCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-8-5-10(3-4-12(8)14(15)16)13-11-7-17-6-9(11)2/h3-5,9,11,13H,6-7H2,1-2H3
InChIKeyAFIJWNHIFMZUOQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.07
Rot. Bonds3

About 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine

4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine (PubChem CID 114285182) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine
PubChem CID114285182
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine
SMILESCc1cc(NC2CSCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-8-5-10(3-4-12(8)14(15)16)13-11-7-17-6-9(11)2/h3-5,9,11,13H,6-7H2,1-2H3
InChIKeyAFIJWNHIFMZUOQ-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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

trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
1,1-dimethyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 54538620
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
CID 64501556
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
[4-[(4-methylthiolan-3-yl)amino]phenyl]urea
CID 114285169
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine?
The IUPAC name of 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine (CID 114285182) is 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine.
What is the SMILES notation for 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine?
The canonical SMILES for 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine is Cc1cc(NC2CSCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine?
The InChIKey is AFIJWNHIFMZUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-5-10(3-4-12(8)14(15)16)13-11-7-17-6-9(11)2/h3-5,9,11,13H,6-7H2,1-2H3.
What are the key properties of 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine?
4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine has a molecular weight of 252.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine is sourced from PubChem (CID 114285182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).