1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine

C14H16N2S — CID 113464571

IUPAC1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine
SMILESCC#CCNC(CN)c1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-2-3-8-16-13(9-15)12-10-17-14-7-5-4-6-11(12)14/h4-7,10,13,16H,8-9,15H2,1H3
InChIKeyAVKSVIBTOVZCCZ-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.51
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine

1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine (PubChem CID 113464571) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine
PubChem CID113464571
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine
SMILESCC#CCNC(CN)c1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-2-3-8-16-13(9-15)12-10-17-14-7-5-4-6-11(12)14/h4-7,10,13,16H,8-9,15H2,1H3
InChIKeyAVKSVIBTOVZCCZ-UHFFFAOYSA-N
XLogP2.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
CID 105037075
1-(1-benzothiophen-3-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 65386100
5-[[2-amino-1-(1-benzothiophen-3-yl)ethyl]amino]pentan-1-ol
CID 107317019
1-(1-benzothiophen-3-yl)-N-methylpropane-1,3-diamine
CID 116948479
3-[[2-amino-1-(1-benzothiophen-3-yl)ethyl]amino]butan-1-ol
CID 83176448
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291
1-(1-benzothiophen-3-yl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65377930
1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 65378412
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43497197
1-(1-benzothiophen-3-yl)pent-4-ynylhydrazine
CID 105307898
2-amino-1-(1-benzothiophen-3-yl)ethanethiol
CID 116868698

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine (CID 113464571) is 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine is CC#CCNC(CN)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine?
The InChIKey is AVKSVIBTOVZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-2-3-8-16-13(9-15)12-10-17-14-7-5-4-6-11(12)14/h4-7,10,13,16H,8-9,15H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine?
1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine has a molecular weight of 244.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine is sourced from PubChem (CID 113464571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).