4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine

C12H12N2S — CID 162494713

IUPAC4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
SMILES[C-]#[N+]c1c(N)sc2c1C(C)(C#C)CCC2
InChIInChI=1S/C12H12N2S/c1-4-12(2)7-5-6-8-9(12)10(14-3)11(13)15-8/h1H,5-7,13H2,2H3
InChIKeyFLIJWFPRTYQWIP-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.11
Rot. Bonds

About 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine

4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine (PubChem CID 162494713) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine.

Molecular Properties

Compound Name4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
PubChem CID162494713
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
SMILES[C-]#[N+]c1c(N)sc2c1C(C)(C#C)CCC2
InChIInChI=1S/C12H12N2S/c1-4-12(2)7-5-6-8-9(12)10(14-3)11(13)15-8/h1H,5-7,13H2,2H3
InChIKeyFLIJWFPRTYQWIP-UHFFFAOYSA-N
XLogP3.11
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
4,5,6,7-Tetrahydro-1-benzothiophene-2,3-diamine
CID 21176148
6-Tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine
CID 70335617
3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 118238606
4-ethyl-3,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 146385060
3-ethyl-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 155195123
CID 162375379
CID 162375379
(4R)-2-Amino-4-ethynyl-4-methyl-6,7-dihydro-5H-benzothiophene-3-carbonitrile
CID 162375392
2-Amino-4-ethynyl-4-methyl-6,7-dihydro-5H-benzothiophene-3-carbonitrile
CID 162375450
holmium;4-methyl-6,7-dihydro-5H-1-benzothiophen-4-ide-2,3-diamine
CID 162375794
N'-(4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
CID 162494709
(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine
CID 162494748

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine?
The IUPAC name of 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine (CID 162494713) is 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine.
What is the SMILES notation for 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine?
The canonical SMILES for 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine is [C-]#[N+]c1c(N)sc2c1C(C)(C#C)CCC2.
What is the InChIKey of 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine?
The InChIKey is FLIJWFPRTYQWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-4-12(2)7-5-6-8-9(12)10(14-3)11(13)15-8/h1H,5-7,13H2,2H3.
What are the key properties of 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine?
4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine has a molecular weight of 216.31 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine is sourced from PubChem (CID 162494713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).