N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine

C13H20N2S — CID 60894193

IUPACN'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
SMILESNCCCCNC1CSCc2ccccc21
InChIInChI=1S/C13H20N2S/c14-7-3-4-8-15-13-10-16-9-11-5-1-2-6-12(11)13/h1-2,5-6,13,15H,3-4,7-10,14H2
InChIKeyNAGTYPXGAFCCNT-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.30
Rot. Bonds5

About N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine

N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine (PubChem CID 60894193) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
PubChem CID60894193
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
SMILESNCCCCNC1CSCc2ccccc21
InChIInChI=1S/C13H20N2S/c14-7-3-4-8-15-13-10-16-9-11-5-1-2-6-12(11)13/h1-2,5-6,13,15H,3-4,7-10,14H2
InChIKeyNAGTYPXGAFCCNT-UHFFFAOYSA-N
XLogP2.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine?
The IUPAC name of N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine (CID 60894193) is N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine?
The canonical SMILES for N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine is NCCCCNC1CSCc2ccccc21.
What is the InChIKey of N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine?
The InChIKey is NAGTYPXGAFCCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c14-7-3-4-8-15-13-10-16-9-11-5-1-2-6-12(11)13/h1-2,5-6,13,15H,3-4,7-10,14H2.
What are the key properties of N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine?
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine has a molecular weight of 236.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine is sourced from PubChem (CID 60894193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).