1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine

C17H18N2S — CID 65378412

IUPAC1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine
SMILESCc1cccc(NC(CN)c2csc3ccccc23)c1
InChIInChI=1S/C17H18N2S/c1-12-5-4-6-13(9-12)19-16(10-18)15-11-20-17-8-3-2-7-14(15)17/h2-9,11,16,19H,10,18H2,1H3
InChIKeyMKWGEVKQVRKEMT-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.32
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine

1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine (PubChem CID 65378412) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine
PubChem CID65378412
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine
SMILESCc1cccc(NC(CN)c2csc3ccccc23)c1
InChIInChI=1S/C17H18N2S/c1-12-5-4-6-13(9-12)19-16(10-18)15-11-20-17-8-3-2-7-14(15)17/h2-9,11,16,19H,10,18H2,1H3
InChIKeyMKWGEVKQVRKEMT-UHFFFAOYSA-N
XLogP4.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine (CID 65378412) is 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine is Cc1cccc(NC(CN)c2csc3ccccc23)c1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine?
The InChIKey is MKWGEVKQVRKEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-5-4-6-13(9-12)19-16(10-18)15-11-20-17-8-3-2-7-14(15)17/h2-9,11,16,19H,10,18H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine?
1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine has a molecular weight of 282.41 g/mol, XLogP of 4.32, 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-(3-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 65378412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).