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

C12H16N2O2S — CID 103701518

IUPACN-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine
SMILESCc1ccc(CNC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-9-2-3-10(6-12(9)14(15)16)7-13-11-4-5-17-8-11/h2-3,6,11,13H,4-5,7-8H2,1H3
InChIKeyQOUBQOHLWWRXDU-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.50
Rot. Bonds4

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

N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine (PubChem CID 103701518) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine
PubChem CID103701518
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine
SMILESCc1ccc(CNC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-9-2-3-10(6-12(9)14(15)16)7-13-11-4-5-17-8-11/h2-3,6,11,13H,4-5,7-8H2,1H3
InChIKeyQOUBQOHLWWRXDU-UHFFFAOYSA-N
XLogP2.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.50
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

N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
CID 115676048
1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 54949774
1-ethyl-N-[(4-methyl-3-nitrophenyl)methyl]piperidin-3-amine
CID 61169013
2-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]cyclopentan-1-amine
CID 62087311
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
CID 103701631
1-cyclopentyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 111425363
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
CID 103269002
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
N-[(4-bromo-3-nitrophenyl)methyl]cyclopentanamine
CID 43222867

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine (CID 103701518) is N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine is Cc1ccc(CNC2CCSC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine?
The InChIKey is QOUBQOHLWWRXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-2-3-10(6-12(9)14(15)16)7-13-11-4-5-17-8-11/h2-3,6,11,13H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine?
N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine has a molecular weight of 252.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 103701518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).