N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine

C20H21N3S — CID 129238705

IUPACN'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine
SMILESNC(NC(N)C1CC=Cc2c1sc1ccccc21)c1ccccc1
InChIInChI=1S/C20H21N3S/c21-19(13-7-2-1-3-8-13)23-20(22)16-11-6-10-15-14-9-4-5-12-17(14)24-18(15)16/h1-10,12,16,19-20,23H,11,21-22H2
InChIKeyXRUKGEVYNQYFJD-UHFFFAOYSA-N
MW335.48 g/mol
LogP3.93
Rot. Bonds4

About N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine

N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine (PubChem CID 129238705) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine.

Molecular Properties

Compound NameN'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine
PubChem CID129238705
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC NameN'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine
SMILESNC(NC(N)C1CC=Cc2c1sc1ccccc21)c1ccccc1
InChIInChI=1S/C20H21N3S/c21-19(13-7-2-1-3-8-13)23-20(22)16-11-6-10-15-14-9-4-5-12-17(14)24-18(15)16/h1-10,12,16,19-20,23H,11,21-22H2
InChIKeyXRUKGEVYNQYFJD-UHFFFAOYSA-N
XLogP3.93
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine?
The IUPAC name of N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine (CID 129238705) is N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine.
What is the SMILES notation for N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine?
The canonical SMILES for N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine is NC(NC(N)C1CC=Cc2c1sc1ccccc21)c1ccccc1.
What is the InChIKey of N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine?
The InChIKey is XRUKGEVYNQYFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c21-19(13-7-2-1-3-8-13)23-20(22)16-11-6-10-15-14-9-4-5-12-17(14)24-18(15)16/h1-10,12,16,19-20,23H,11,21-22H2.
What are the key properties of N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine?
N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine has a molecular weight of 335.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(phenyl)methyl]-1-(3,4-dihydrodibenzothiophen-4-yl)methanediamine is sourced from PubChem (CID 129238705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).