3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline

C16H18N2S2 — CID 11185739

IUPAC3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline
SMILESNc1cccc(C2(c3cccc(N)c3)SCCCS2)c1
InChIInChI=1S/C16H18N2S2/c17-14-6-1-4-12(10-14)16(19-8-3-9-20-16)13-5-2-7-15(18)11-13/h1-2,4-7,10-11H,3,8-9,17-18H2
InChIKeyYYDWCLVAOYIIJX-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.92
Rot. Bonds2

About 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline

3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline (PubChem CID 11185739) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline
PubChem CID11185739
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline
SMILESNc1cccc(C2(c3cccc(N)c3)SCCCS2)c1
InChIInChI=1S/C16H18N2S2/c17-14-6-1-4-12(10-14)16(19-8-3-9-20-16)13-5-2-7-15(18)11-13/h1-2,4-7,10-11H,3,8-9,17-18H2
InChIKeyYYDWCLVAOYIIJX-UHFFFAOYSA-N
XLogP3.92
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminocyclopentyl)aniline
CID 117047301
3-(3-fluorooxan-3-yl)aniline
CID 105448971
3-[1-(aminomethyl)cyclopropyl]aniline
CID 82275301
benzene-1,3-diamine
CID 7935
3-[1-(1-fluoroethyl)cyclobutyl]aniline
CID 84720155
4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
CID 19599883
ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline
CID 142184021
[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate
CID 20697395
3-(3-fluoro-1-methylpiperidin-3-yl)aniline
CID 105461987
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline?
The IUPAC name of 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline (CID 11185739) is 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline.
What is the SMILES notation for 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline?
The canonical SMILES for 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline is Nc1cccc(C2(c3cccc(N)c3)SCCCS2)c1.
What is the InChIKey of 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline?
The InChIKey is YYDWCLVAOYIIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c17-14-6-1-4-12(10-14)16(19-8-3-9-20-16)13-5-2-7-15(18)11-13/h1-2,4-7,10-11H,3,8-9,17-18H2.
What are the key properties of 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline?
3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline has a molecular weight of 302.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)-1,3-dithian-2-yl]aniline is sourced from PubChem (CID 11185739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).