3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine

C13H12N2S — CID 166750857

IUPAC3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine
SMILESC#Cc1c(N=C(C)C)sc2ccc(N)cc12
InChIInChI=1S/C13H12N2S/c1-4-10-11-7-9(14)5-6-12(11)16-13(10)15-8(2)3/h1,5-7H,14H2,2-3H3
InChIKeyKNYPRWKHTXZMNN-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.58
Rot. Bonds1

About 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine

3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine (PubChem CID 166750857) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine
PubChem CID166750857
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine
SMILESC#Cc1c(N=C(C)C)sc2ccc(N)cc12
InChIInChI=1S/C13H12N2S/c1-4-10-11-7-9(14)5-6-12(11)16-13(10)15-8(2)3/h1,5-7H,14H2,2-3H3
InChIKeyKNYPRWKHTXZMNN-UHFFFAOYSA-N
XLogP3.58
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine?
The IUPAC name of 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine (CID 166750857) is 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine.
What is the SMILES notation for 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine?
The canonical SMILES for 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine is C#Cc1c(N=C(C)C)sc2ccc(N)cc12.
What is the InChIKey of 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine?
The InChIKey is KNYPRWKHTXZMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-4-10-11-7-9(14)5-6-12(11)16-13(10)15-8(2)3/h1,5-7H,14H2,2-3H3.
What are the key properties of 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine?
3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine has a molecular weight of 228.32 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-(propan-2-ylideneamino)-1-benzothiophen-5-amine is sourced from PubChem (CID 166750857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).