1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine

C10H14INS — CID 105004525

IUPAC1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)c1csc(I)c1
InChIInChI=1S/C10H14INS/c1-7(2)4-9(12-3)8-5-10(11)13-6-8/h4-6,9,12H,1-3H3
InChIKeySHWCJBXQIBVSNQ-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.58
Rot. Bonds3

About 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine

1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine (PubChem CID 105004525) has the molecular formula C10H14INS and a molecular weight of 307.20 g/mol. Its IUPAC name is 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine
PubChem CID105004525
Molecular FormulaC10H14INS
Molecular Weight307.20 g/mol
Exact Mass306.99
IUPAC Name1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)c1csc(I)c1
InChIInChI=1S/C10H14INS/c1-7(2)4-9(12-3)8-5-10(11)13-6-8/h4-6,9,12H,1-3H3
InChIKeySHWCJBXQIBVSNQ-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine?
The IUPAC name of 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine (CID 105004525) is 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine.
What is the SMILES notation for 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine?
The canonical SMILES for 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine is CNC(C=C(C)C)c1csc(I)c1.
What is the InChIKey of 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine?
The InChIKey is SHWCJBXQIBVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14INS/c1-7(2)4-9(12-3)8-5-10(11)13-6-8/h4-6,9,12H,1-3H3.
What are the key properties of 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine?
1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine has a molecular weight of 307.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophen-3-yl)-N,3-dimethylbut-2-en-1-amine is sourced from PubChem (CID 105004525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).