1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C17H20N2S — CID 43616913

IUPAC1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCSc3ccccc32)cc1
InChIInChI=1S/C17H20N2S/c1-19(2)14-9-7-13(8-10-14)18-16-11-12-20-17-6-4-3-5-15(16)17/h3-10,16,18H,11-12H2,1-2H3
InChIKeyNSVWWWCYQNAHFV-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.40
Rot. Bonds3

About 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 43616913) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID43616913
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCSc3ccccc32)cc1
InChIInChI=1S/C17H20N2S/c1-19(2)14-9-7-13(8-10-14)18-16-11-12-20-17-6-4-3-5-15(16)17/h3-10,16,18H,11-12H2,1-2H3
InChIKeyNSVWWWCYQNAHFV-UHFFFAOYSA-N
XLogP4.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-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 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 43616913) is 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NC2CCSc3ccccc32)cc1.
What is the InChIKey of 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is NSVWWWCYQNAHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-19(2)14-9-7-13(8-10-14)18-16-11-12-20-17-6-4-3-5-15(16)17/h3-10,16,18H,11-12H2,1-2H3.
What are the key properties of 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 284.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 43616913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).