1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine

C14H18N2S — CID 79458180

IUPAC1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc3sccc3c2)C1
InChIInChI=1S/C14H18N2S/c15-11-2-1-3-12(9-11)16-13-4-5-14-10(8-13)6-7-17-14/h4-8,11-12,16H,1-3,9,15H2
InChIKeyIVXZCYQKGKIUMR-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.58
Rot. Bonds2

About 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine

1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine (PubChem CID 79458180) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine
PubChem CID79458180
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc3sccc3c2)C1
InChIInChI=1S/C14H18N2S/c15-11-2-1-3-12(9-11)16-13-4-5-14-10(8-13)6-7-17-14/h4-8,11-12,16H,1-3,9,15H2
InChIKeyIVXZCYQKGKIUMR-UHFFFAOYSA-N
XLogP3.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine (CID 79458180) is 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine is NC1CCCC(Nc2ccc3sccc3c2)C1.
What is the InChIKey of 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine?
The InChIKey is IVXZCYQKGKIUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c15-11-2-1-3-12(9-11)16-13-4-5-14-10(8-13)6-7-17-14/h4-8,11-12,16H,1-3,9,15H2.
What are the key properties of 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine?
1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine has a molecular weight of 246.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-benzothiophen-5-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79458180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).