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

C9H12N2S — CID 115660275

IUPACN-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cscn1
InChIInChI=1S/C9H12N2S/c1-3-4-8(2)10-5-9-6-12-7-11-9/h1,6-8,10H,4-5H2,2H3
InChIKeyMJTGCNRTXRUWQI-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.64
Rot. Bonds4

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

N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine (PubChem CID 115660275) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine.

Molecular Properties

Compound NameN-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine
PubChem CID115660275
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC NameN-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cscn1
InChIInChI=1S/C9H12N2S/c1-3-4-8(2)10-5-9-6-12-7-11-9/h1,6-8,10H,4-5H2,2H3
InChIKeyMJTGCNRTXRUWQI-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

3-(1,3-thiazol-4-ylmethylamino)butan-1-ol
CID 78997840
6-methyl-N-(1,3-thiazol-4-ylmethyl)hept-5-en-2-amine
CID 115715037
N-[(5-methyl-2-pyridinyl)methyl]pent-4-yn-2-amine
CID 115699019
N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine
CID 115660270
1-cyclopropyl-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 60696131
tert-butyl N-[2-(1,3-thiazol-4-ylmethylamino)propyl]carbamate
CID 103389967
N-(1,3-thiazol-4-ylmethyl)-1-thiophen-2-ylethanamine
CID 60696751
1-(3,5-dimethylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78950293
(1S)-1-(4-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81349492
(1R,3R)-1-(4-fluorophenyl)-3-(1,3-thiazol-4-ylmethylamino)butan-1-ol
CID 97249715
1-ethoxy-3-methyl-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
CID 103271064
(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78921782

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine?
The IUPAC name of N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine (CID 115660275) is N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine.
What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine?
The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine is C#CCC(C)NCc1cscn1.
What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine?
The InChIKey is MJTGCNRTXRUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-3-4-8(2)10-5-9-6-12-7-11-9/h1,6-8,10H,4-5H2,2H3.
What are the key properties of N-(1,3-thiazol-4-ylmethyl)pent-4-yn-2-amine?
N-(1,3-thiazol-4-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-4-ylmethyl)pent-4-yn-2-amine is sourced from PubChem (CID 115660275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).