4-benzyldibenzothiophen-3-amine

C19H15NS — CID 137417434

IUPAC4-benzyldibenzothiophen-3-amine
SMILESNc1ccc2c(sc3ccccc32)c1Cc1ccccc1
InChIInChI=1S/C19H15NS/c20-17-11-10-15-14-8-4-5-9-18(14)21-19(15)16(17)12-13-6-2-1-3-7-13/h1-11H,12,20H2
InChIKeyKGXFHSAZLSMHLY-UHFFFAOYSA-N
MW289.40 g/mol
LogP5.23
Rot. Bonds2

About 4-benzyldibenzothiophen-3-amine

4-benzyldibenzothiophen-3-amine (PubChem CID 137417434) has the molecular formula C19H15NS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-benzyldibenzothiophen-3-amine.

Molecular Properties

Compound Name4-benzyldibenzothiophen-3-amine
PubChem CID137417434
Molecular FormulaC19H15NS
Molecular Weight289.40 g/mol
Exact Mass289.09
IUPAC Name4-benzyldibenzothiophen-3-amine
SMILESNc1ccc2c(sc3ccccc32)c1Cc1ccccc1
InChIInChI=1S/C19H15NS/c20-17-11-10-15-14-8-4-5-9-18(14)21-19(15)16(17)12-13-6-2-1-3-7-13/h1-11H,12,20H2
InChIKeyKGXFHSAZLSMHLY-UHFFFAOYSA-N
XLogP5.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzyldibenzothiophen-3-amine 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

2-dibenzothiophen-4-ylaniline
CID 58050240
4-benzyl-2-iododibenzothiophene
CID 134337707
2-benzyl-6-methyldibenzothiophene
CID 155004541
2-benzyl-3-(2-benzyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 23525983
4-benzyl-2-dibenzothiophen-4-ylpyridine
CID 162707665
dibenzothiophen-4-yl-[dibenzothiophen-4-yl(diphenyl)silyl]-diphenylsilane
CID 140776683
dibenzothiophene;methane
CID 162233710
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
(3,6-diamino-2-benzylphenyl)-phenylmethanone
CID 154320576
4-(aminodiazenyl)-2,3-dibenzylaniline
CID 174580960
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332

Frequently Asked Questions

What is the IUPAC name of 4-benzyldibenzothiophen-3-amine?
The IUPAC name of 4-benzyldibenzothiophen-3-amine (CID 137417434) is 4-benzyldibenzothiophen-3-amine.
What is the SMILES notation for 4-benzyldibenzothiophen-3-amine?
The canonical SMILES for 4-benzyldibenzothiophen-3-amine is Nc1ccc2c(sc3ccccc32)c1Cc1ccccc1.
What is the InChIKey of 4-benzyldibenzothiophen-3-amine?
The InChIKey is KGXFHSAZLSMHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS/c20-17-11-10-15-14-8-4-5-9-18(14)21-19(15)16(17)12-13-6-2-1-3-7-13/h1-11H,12,20H2.
What are the key properties of 4-benzyldibenzothiophen-3-amine?
4-benzyldibenzothiophen-3-amine has a molecular weight of 289.40 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyldibenzothiophen-3-amine is sourced from PubChem (CID 137417434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).