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

C13H18IN3S — CID 79684646

IUPACN-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1nccn1CC
InChIInChI=1S/C13H18IN3S/c1-3-5-15-12(10-8-11(14)18-9-10)13-16-6-7-17(13)4-2/h6-9,12,15H,3-5H2,1-2H3
InChIKeyGSDOXRYZOKCWSF-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.66
Rot. Bonds6

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

N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (PubChem CID 79684646) has the molecular formula C13H18IN3S and a molecular weight of 375.28 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
PubChem CID79684646
Molecular FormulaC13H18IN3S
Molecular Weight375.28 g/mol
Exact Mass375.03
IUPAC NameN-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1nccn1CC
InChIInChI=1S/C13H18IN3S/c1-3-5-15-12(10-8-11(14)18-9-10)13-16-6-7-17(13)4-2/h6-9,12,15H,3-5H2,1-2H3
InChIKeyGSDOXRYZOKCWSF-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylimidazol-2-yl)-(furan-2-yl)methyl]propan-1-amine
CID 61315206
N-[(1-ethylimidazol-2-yl)-(thiadiazol-4-yl)methyl]propan-1-amine
CID 65216299
N-[(3-bromo-5-chlorophenyl)-(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 107945889
N-[(1-ethylimidazol-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 61314827
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691128
1-(5-iodothiophen-3-yl)-N-propyl-2-pyridin-4-ylpropan-1-amine
CID 79692893
N-[(1-ethylimidazol-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 81289391
N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 103215312
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(1,3-diethylpyrazol-5-yl)-(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 105149786
N-[(1-propylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 61318763
N-[(3,4-dimethylphenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 61317745

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (CID 79684646) is N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(I)c1)c1nccn1CC.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is GSDOXRYZOKCWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3S/c1-3-5-15-12(10-8-11(14)18-9-10)13-16-6-7-17(13)4-2/h6-9,12,15H,3-5H2,1-2H3.
What are the key properties of N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 375.28 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79684646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).