[2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine

C11H9N3S — CID 140907479

IUPAC[2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine
SMILES[C-]#[N+]c1ccc(-c2ncc(CN)s2)cc1
InChIInChI=1S/C11H9N3S/c1-13-9-4-2-8(3-5-9)11-14-7-10(6-12)15-11/h2-5,7H,6,12H2
InChIKeyHVNJBTDESQVGPO-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.82
Rot. Bonds2

About [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine

[2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine (PubChem CID 140907479) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine
PubChem CID140907479
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name[2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine
SMILES[C-]#[N+]c1ccc(-c2ncc(CN)s2)cc1
InChIInChI=1S/C11H9N3S/c1-13-9-4-2-8(3-5-9)11-14-7-10(6-12)15-11/h2-5,7H,6,12H2
InChIKeyHVNJBTDESQVGPO-UHFFFAOYSA-N
XLogP2.82
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 61280356
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
CID 126697356
[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methanamine
CID 114938155
[2-(3-fluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 61280947
[2-(5-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]methanamine
CID 79712640
[2-(5-chloro-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methanamine
CID 107125215
(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanamine
CID 61281141
[2-[4-[3-(azetidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanamine
CID 126719606
3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride
CID 135323664
5-ethyl-2-pyridin-4-yl-1,3-thiazole
CID 59113493
[2-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-5-yl]methanamine
CID 55035254
3-(2-pyridin-4-yl-1,3-thiazol-5-yl)propan-1-amine
CID 115092126

Frequently Asked Questions

What is the IUPAC name of [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine (CID 140907479) is [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine is [C-]#[N+]c1ccc(-c2ncc(CN)s2)cc1.
What is the InChIKey of [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine?
The InChIKey is HVNJBTDESQVGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-13-9-4-2-8(3-5-9)11-14-7-10(6-12)15-11/h2-5,7H,6,12H2.
What are the key properties of [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine?
[2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine has a molecular weight of 215.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 140907479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).