(2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine

C9H14N2S — CID 167186463

IUPAC(2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine
SMILESC#C[C@@H](C)N(C)CC1CN=CS1
InChIInChI=1S/C9H14N2S/c1-4-8(2)11(3)6-9-5-10-7-12-9/h1,7-9H,5-6H2,2-3H3/t8-,9?/m1/s1
InChIKeyMUALSHDROSZTHW-VEDVMXKPSA-N
MW182.29 g/mol
LogP1.08
Rot. Bonds3

About (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine

(2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine (PubChem CID 167186463) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name(2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine
PubChem CID167186463
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name(2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine
SMILESC#C[C@@H](C)N(C)CC1CN=CS1
InChIInChI=1S/C9H14N2S/c1-4-8(2)11(3)6-9-5-10-7-12-9/h1,7-9H,5-6H2,2-3H3/t8-,9?/m1/s1
InChIKeyMUALSHDROSZTHW-VEDVMXKPSA-N
XLogP1.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine?
The IUPAC name of (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine (CID 167186463) is (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine.
What is the SMILES notation for (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine?
The canonical SMILES for (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine is C#C[C@@H](C)N(C)CC1CN=CS1.
What is the InChIKey of (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine?
The InChIKey is MUALSHDROSZTHW-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H14N2S/c1-4-8(2)11(3)6-9-5-10-7-12-9/h1,7-9H,5-6H2,2-3H3/t8-,9?/m1/s1.
What are the key properties of (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine?
(2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine has a molecular weight of 182.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine is sourced from PubChem (CID 167186463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).