3-(3-aminophenyl)aniline;sulfane

C12H14N2S — CID 175159845

IUPAC3-(3-aminophenyl)aniline;sulfane
SMILESNc1cccc(-c2cccc(N)c2)c1.S
InChIInChI=1S/C12H12N2.H2S/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;/h1-8H,13-14H2;1H2
InChIKeyHHNNGWDTKCGUIK-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.63
Rot. Bonds1

About 3-(3-aminophenyl)aniline;sulfane

3-(3-aminophenyl)aniline;sulfane (PubChem CID 175159845) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 3-(3-aminophenyl)aniline;sulfane.

Molecular Properties

Compound Name3-(3-aminophenyl)aniline;sulfane
PubChem CID175159845
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name3-(3-aminophenyl)aniline;sulfane
SMILESNc1cccc(-c2cccc(N)c2)c1.S
InChIInChI=1S/C12H12N2.H2S/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;/h1-8H,13-14H2;1H2
InChIKeyHHNNGWDTKCGUIK-UHFFFAOYSA-N
XLogP2.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175929728
3-(3-chlorophenyl)aniline;hydrochloride
CID 2757424
benzene-1,3-diamine
CID 7935
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
3-pyrimidin-5-ylaniline
CID 7162049
3-[4-(aminomethyl)phenyl]aniline
CID 1394417
sodium 4-(3-aminophenyl)phenolate
CID 174384003
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
3-pyridin-3-ylaniline;dihydrochloride
CID 21146183
3-(4-propan-2-ylphenyl)aniline
CID 28911760

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)aniline;sulfane?
The IUPAC name of 3-(3-aminophenyl)aniline;sulfane (CID 175159845) is 3-(3-aminophenyl)aniline;sulfane.
What is the SMILES notation for 3-(3-aminophenyl)aniline;sulfane?
The canonical SMILES for 3-(3-aminophenyl)aniline;sulfane is Nc1cccc(-c2cccc(N)c2)c1.S.
What is the InChIKey of 3-(3-aminophenyl)aniline;sulfane?
The InChIKey is HHNNGWDTKCGUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.H2S/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;/h1-8H,13-14H2;1H2.
What are the key properties of 3-(3-aminophenyl)aniline;sulfane?
3-(3-aminophenyl)aniline;sulfane has a molecular weight of 218.33 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)aniline;sulfane is sourced from PubChem (CID 175159845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).