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

C12H16N2O2S — CID 114080058

IUPAC2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCSC1C
InChIInChI=1S/C12H16N2O2S/c1-8-7-10(14(15)16)3-4-11(8)13-12-5-6-17-9(12)2/h3-4,7,9,12-13H,5-6H2,1-2H3
InChIKeyUYQSVEDXVJMYKE-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.21
Rot. Bonds3

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

2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine (PubChem CID 114080058) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine
PubChem CID114080058
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCSC1C
InChIInChI=1S/C12H16N2O2S/c1-8-7-10(14(15)16)3-4-11(8)13-12-5-6-17-9(12)2/h3-4,7,9,12-13H,5-6H2,1-2H3
InChIKeyUYQSVEDXVJMYKE-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'}

Analyze 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
CID 79956477
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
1,3-dimethyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 114504643
N-(2-ethylcyclopropyl)-2-methyl-4-nitroaniline
CID 103720942
2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757267
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
N-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719899
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine?
The IUPAC name of 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine (CID 114080058) is 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine.
What is the SMILES notation for 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine?
The canonical SMILES for 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine is Cc1cc([N+](=O)[O-])ccc1NC1CCSC1C.
What is the InChIKey of 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine?
The InChIKey is UYQSVEDXVJMYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-7-10(14(15)16)3-4-11(8)13-12-5-6-17-9(12)2/h3-4,7,9,12-13H,5-6H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine?
2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-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 2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine is sourced from PubChem (CID 114080058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).