N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine

C13H18N2O3S — CID 75408181

IUPACN-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine
SMILESCN(Cc1ccccc1[N+](=O)[O-])C1CCS(=O)CC1
InChIInChI=1S/C13H18N2O3S/c1-14(12-6-8-19(18)9-7-12)10-11-4-2-3-5-13(11)15(16)17/h2-5,12H,6-10H2,1H3
InChIKeySEFKSWZQHYNNMC-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.94
Rot. Bonds4

About N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine

N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine (PubChem CID 75408181) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine
PubChem CID75408181
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine
SMILESCN(Cc1ccccc1[N+](=O)[O-])C1CCS(=O)CC1
InChIInChI=1S/C13H18N2O3S/c1-14(12-6-8-19(18)9-7-12)10-11-4-2-3-5-13(11)15(16)17/h2-5,12H,6-10H2,1H3
InChIKeySEFKSWZQHYNNMC-UHFFFAOYSA-N
XLogP1.94
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine (CID 75408181) is N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine is CN(Cc1ccccc1[N+](=O)[O-])C1CCS(=O)CC1.
What is the InChIKey of N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine?
The InChIKey is SEFKSWZQHYNNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-14(12-6-8-19(18)9-7-12)10-11-4-2-3-5-13(11)15(16)17/h2-5,12H,6-10H2,1H3.
What are the key properties of N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine?
N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine has a molecular weight of 282.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 75408181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).