3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine

C14H18N2S — CID 106426589

IUPAC3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine
SMILESC#CCSCCNC1CC(N)c2ccccc21
InChIInChI=1S/C14H18N2S/c1-2-8-17-9-7-16-14-10-13(15)11-5-3-4-6-12(11)14/h1,3-6,13-14,16H,7-10,15H2
InChIKeyKNKDNSVWHQZHBO-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.09
Rot. Bonds5

About 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine

3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine (PubChem CID 106426589) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine
PubChem CID106426589
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine
SMILESC#CCSCCNC1CC(N)c2ccccc21
InChIInChI=1S/C14H18N2S/c1-2-8-17-9-7-16-14-10-13(15)11-5-3-4-6-12(11)14/h1,3-6,13-14,16H,7-10,15H2
InChIKeyKNKDNSVWHQZHBO-UHFFFAOYSA-N
XLogP2.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine?
The IUPAC name of 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine (CID 106426589) is 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine.
What is the SMILES notation for 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine?
The canonical SMILES for 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine is C#CCSCCNC1CC(N)c2ccccc21.
What is the InChIKey of 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine?
The InChIKey is KNKDNSVWHQZHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-2-8-17-9-7-16-14-10-13(15)11-5-3-4-6-12(11)14/h1,3-6,13-14,16H,7-10,15H2.
What are the key properties of 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine?
3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine has a molecular weight of 246.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine is sourced from PubChem (CID 106426589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).