1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine

C12H10Cl3NS — CID 78922167

IUPAC1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine
SMILESClc1ccc(Cl)c(CNCc2ccsc2)c1Cl
InChIInChI=1S/C12H10Cl3NS/c13-10-1-2-11(14)12(15)9(10)6-16-5-8-3-4-17-7-8/h1-4,7,16H,5-6H2
InChIKeyYNOQBFJMCJFQGP-UHFFFAOYSA-N
MW306.64 g/mol
LogP5.00
Rot. Bonds4

About 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine

1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine (PubChem CID 78922167) has the molecular formula C12H10Cl3NS and a molecular weight of 306.64 g/mol. Its IUPAC name is 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine
PubChem CID78922167
Molecular FormulaC12H10Cl3NS
Molecular Weight306.64 g/mol
Exact Mass304.96
IUPAC Name1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine
SMILESClc1ccc(Cl)c(CNCc2ccsc2)c1Cl
InChIInChI=1S/C12H10Cl3NS/c13-10-1-2-11(14)12(15)9(10)6-16-5-8-3-4-17-7-8/h1-4,7,16H,5-6H2
InChIKeyYNOQBFJMCJFQGP-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
CID 78943901
2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline
CID 82841230
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 82704691
2,5-dichloro-N-(thiophen-3-ylmethyl)aniline
CID 29267007
N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63247881
1-(4-propan-2-ylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 60976741
N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
CID 166187408
1-(2-chlorophenyl)-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 43234562
1-(4-tert-butylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 55027547
N-[(2,4-dimethylphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 60956605
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine
CID 100933177

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine?
The IUPAC name of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine (CID 78922167) is 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine.
What is the SMILES notation for 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine?
The canonical SMILES for 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine is Clc1ccc(Cl)c(CNCc2ccsc2)c1Cl.
What is the InChIKey of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine?
The InChIKey is YNOQBFJMCJFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NS/c13-10-1-2-11(14)12(15)9(10)6-16-5-8-3-4-17-7-8/h1-4,7,16H,5-6H2.
What are the key properties of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine?
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine has a molecular weight of 306.64 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine is sourced from PubChem (CID 78922167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).