1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine

C13H12Cl2N2O2S2 — CID 46932239

IUPAC1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine
SMILESCNC(C)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H12Cl2N2O2S2/c1-7(16-2)12-6-10(17(18)19)13(21-12)20-11-4-3-8(14)5-9(11)15/h3-7,16H,1-2H3
InChIKeyUIWJPFUBEHFFJP-UHFFFAOYSA-N
MW363.29 g/mol
LogP5.39
Rot. Bonds5

About 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine

1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine (PubChem CID 46932239) has the molecular formula C13H12Cl2N2O2S2 and a molecular weight of 363.29 g/mol. Its IUPAC name is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine
PubChem CID46932239
Molecular FormulaC13H12Cl2N2O2S2
Molecular Weight363.29 g/mol
Exact Mass361.97
IUPAC Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine
SMILESCNC(C)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H12Cl2N2O2S2/c1-7(16-2)12-6-10(17(18)19)13(21-12)20-11-4-3-8(14)5-9(11)15/h3-7,16H,1-2H3
InChIKeyUIWJPFUBEHFFJP-UHFFFAOYSA-N
XLogP5.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.29
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine (CID 46932239) is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine is CNC(C)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine?
The InChIKey is UIWJPFUBEHFFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S2/c1-7(16-2)12-6-10(17(18)19)13(21-12)20-11-4-3-8(14)5-9(11)15/h3-7,16H,1-2H3.
What are the key properties of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine?
1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine has a molecular weight of 363.29 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N-methylethanamine is sourced from PubChem (CID 46932239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).