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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Related Compounds

2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79046382
1-(1-benzothiophen-3-yl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65377930
1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine
CID 113464571
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-methylphenyl)oxamide
CID 121179601
1-(1-benzothiophen-3-yl)-N-methylpropane-1,3-diamine
CID 116948479
1-(3-methylphenyl)-N-phenylethane-1,2-diamine
CID 65380714
1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 115800455
1-(5-bromo-2-methoxyphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 65377367
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
3-[[2-amino-1-(1-benzothiophen-3-yl)ethyl]amino]butan-1-ol
CID 83176448
N-(3-methylphenyl)-1-pyridin-3-ylethane-1,2-diamine
CID 65378191

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).