N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine

C9H11IN2S — CID 130748483

IUPACN-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine
SMILESC#CC(C)N(C)Cc1ncc(I)s1
InChIInChI=1S/C9H11IN2S/c1-4-7(2)12(3)6-9-11-5-8(10)13-9/h1,5,7H,6H2,2-3H3
InChIKeyQIOJSRPFXDAMFC-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.20
Rot. Bonds3

About N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine

N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine (PubChem CID 130748483) has the molecular formula C9H11IN2S and a molecular weight of 306.17 g/mol. Its IUPAC name is N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine
PubChem CID130748483
Molecular FormulaC9H11IN2S
Molecular Weight306.17 g/mol
Exact Mass305.97
IUPAC NameN-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine
SMILESC#CC(C)N(C)Cc1ncc(I)s1
InChIInChI=1S/C9H11IN2S/c1-4-7(2)12(3)6-9-11-5-8(10)13-9/h1,5,7H,6H2,2-3H3
InChIKeyQIOJSRPFXDAMFC-UHFFFAOYSA-N
XLogP2.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine?
The IUPAC name of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine (CID 130748483) is N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine?
The canonical SMILES for N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine is C#CC(C)N(C)Cc1ncc(I)s1.
What is the InChIKey of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine?
The InChIKey is QIOJSRPFXDAMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2S/c1-4-7(2)12(3)6-9-11-5-8(10)13-9/h1,5,7H,6H2,2-3H3.
What are the key properties of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine?
N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine has a molecular weight of 306.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-methylbut-3-yn-2-amine is sourced from PubChem (CID 130748483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).