N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

C14H18INS2 — CID 81156181

IUPACN-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1sc(C)cc1C
InChIInChI=1S/C14H18INS2/c1-4-5-16-13(11-7-12(15)17-8-11)14-9(2)6-10(3)18-14/h6-8,13,16H,4-5H2,1-3H3
InChIKeyFWGXHYIWNJGQJW-UHFFFAOYSA-N
MW391.34 g/mol
LogP5.12
Rot. Bonds5

About N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (PubChem CID 81156181) has the molecular formula C14H18INS2 and a molecular weight of 391.34 g/mol. Its IUPAC name is N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
PubChem CID81156181
Molecular FormulaC14H18INS2
Molecular Weight391.34 g/mol
Exact Mass390.99
IUPAC NameN-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1sc(C)cc1C
InChIInChI=1S/C14H18INS2/c1-4-5-16-13(11-7-12(15)17-8-11)14-9(2)6-10(3)18-14/h6-8,13,16H,4-5H2,1-3H3
InChIKeyFWGXHYIWNJGQJW-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dichlorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81157391
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691128
2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene
CID 81158011
N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
CID 79693925
N-[(3,5-dimethylthiophen-2-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 81155528
N-[(3,5-dimethylthiophen-2-yl)-(5-ethylfuran-2-yl)methyl]propan-1-amine
CID 81156942
N-[(2,5-dibromothiophen-3-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107961210
N-[(3-fluorophenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 115791930
N-[(4,5-dibromothiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81155911

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (CID 81156181) is N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(I)c1)c1sc(C)cc1C.
What is the InChIKey of N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is FWGXHYIWNJGQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INS2/c1-4-5-16-13(11-7-12(15)17-8-11)14-9(2)6-10(3)18-14/h6-8,13,16H,4-5H2,1-3H3.
What are the key properties of N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 391.34 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 81156181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).