N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine

C9H12N2S — CID 115660270

IUPACN-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine
SMILESC#CCC(C)NCc1nccs1
InChIInChI=1S/C9H12N2S/c1-3-4-8(2)11-7-9-10-5-6-12-9/h1,5-6,8,11H,4,7H2,2H3
InChIKeyDFSCGZMLBXKRJQ-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.64
Rot. Bonds4

About N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine

N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine (PubChem CID 115660270) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine
PubChem CID115660270
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC NameN-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine
SMILESC#CCC(C)NCc1nccs1
InChIInChI=1S/C9H12N2S/c1-3-4-8(2)11-7-9-10-5-6-12-9/h1,5-6,8,11H,4,7H2,2H3
InChIKeyDFSCGZMLBXKRJQ-UHFFFAOYSA-N
XLogP1.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-thiazol-2-ylmethyl)hex-5-yn-3-amine
CID 115654848
4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine
CID 83186501
4-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentan-2-amine
CID 61285626
N-(1,3-thiazol-2-ylmethyl)pentan-3-amine
CID 46784226
3-ethyl-N-(1,3-thiazol-2-ylmethyl)pentan-2-amine
CID 63843307
1-(1,3-thiazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 115879082
(1S)-1-pyridin-4-yl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81406357
N-(1,3-thiazol-2-ylmethyl)undecan-6-amine
CID 61285231
1-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61285618
N-pent-4-yn-2-ylpyrimidin-2-amine
CID 115658926
(1S)-1-(2-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81377691
2-methyl-N-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 61284440

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine (CID 115660270) is N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine is C#CCC(C)NCc1nccs1.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine?
The InChIKey is DFSCGZMLBXKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-3-4-8(2)11-7-9-10-5-6-12-9/h1,5-6,8,11H,4,7H2,2H3.
What are the key properties of N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine?
N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine has a molecular weight of 180.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine is sourced from PubChem (CID 115660270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).