3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine

C13H16N2S — CID 175621691

IUPAC3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine
SMILESCc1sc2cccc(N)c2c1C/C=C\CN
InChIInChI=1S/C13H16N2S/c1-9-10(5-2-3-8-14)13-11(15)6-4-7-12(13)16-9/h2-4,6-7H,5,8,14-15H2,1H3/b3-2-
InChIKeyCWCOOYLMCTZRQH-IHWYPQMZSA-N
MW232.35 g/mol
LogP2.85
Rot. Bonds3

About 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine

3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine (PubChem CID 175621691) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine.

Molecular Properties

Compound Name3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine
PubChem CID175621691
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine
SMILESCc1sc2cccc(N)c2c1C/C=C\CN
InChIInChI=1S/C13H16N2S/c1-9-10(5-2-3-8-14)13-11(15)6-4-7-12(13)16-9/h2-4,6-7H,5,8,14-15H2,1H3/b3-2-
InChIKeyCWCOOYLMCTZRQH-IHWYPQMZSA-N
XLogP2.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130816502
2-iodo-3-methyl-1-benzothiophen-4-amine
CID 130788970
(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
CID 130820936
4-(furan-2-yl)but-2-en-1-amine
CID 70478448
(4-fluoro-2-methyl-1-benzothiophen-3-yl)methanol
CID 130855351
3-methylsulfanyl-1-benzothiophene-2,4-diamine
CID 131145947
2-(anilinomethyl)-3-methyl-1-benzothiophen-4-amine
CID 146332945
4-amino-2-sulfanyl-1-benzothiophen-3-ol
CID 130955599
3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine
CID 155394331
3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
CID 88934784
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
3-(aminomethyl)-1,2-benzothiazol-4-amine
CID 84767967

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine?
The IUPAC name of 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine (CID 175621691) is 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine.
What is the SMILES notation for 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine?
The canonical SMILES for 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine is Cc1sc2cccc(N)c2c1C/C=C\CN.
What is the InChIKey of 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine?
The InChIKey is CWCOOYLMCTZRQH-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-10(5-2-3-8-14)13-11(15)6-4-7-12(13)16-9/h2-4,6-7H,5,8,14-15H2,1H3/b3-2-.
What are the key properties of 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine?
3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine has a molecular weight of 232.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine is sourced from PubChem (CID 175621691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).