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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3052776
CID 3052776
CID 5289310
CID 5289310
CID 57328315
CID 57328315
CID 122316
CID 122316
CID 57789264
CID 57789264
CID 72206251
CID 72206251
CID 145953575
CID 145953575
CID 9794292
CID 9794292
CID 5326779
CID 5326779
CID 28178752
CID 28178752
CID 73053498
CID 73053498
CID 19710228
CID 19710228

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).