3-[(5,5-dimethylthian-3-yl)amino]benzonitrile

C14H18N2S — CID 79955320

IUPAC3-[(5,5-dimethylthian-3-yl)amino]benzonitrile
SMILESCC1(C)CSCC(Nc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2S/c1-14(2)7-13(9-17-10-14)16-12-5-3-4-11(6-12)8-15/h3-6,13,16H,7,9-10H2,1-2H3
InChIKeyPLCCSWJLLHFRJT-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.50
Rot. Bonds2

About 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile

3-[(5,5-dimethylthian-3-yl)amino]benzonitrile (PubChem CID 79955320) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(5,5-dimethylthian-3-yl)amino]benzonitrile
PubChem CID79955320
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-[(5,5-dimethylthian-3-yl)amino]benzonitrile
SMILESCC1(C)CSCC(Nc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2S/c1-14(2)7-13(9-17-10-14)16-12-5-3-4-11(6-12)8-15/h3-6,13,16H,7,9-10H2,1-2H3
InChIKeyPLCCSWJLLHFRJT-UHFFFAOYSA-N
XLogP3.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide
CID 79955506
3-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 106661595
N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide
CID 79955057
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
3-(cyclododecylamino)benzonitrile
CID 63422717
3-[(3-methoxycyclobutyl)amino]benzonitrile
CID 104869053
N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
CID 79956395
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067
N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine
CID 79958988

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile?
The IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile (CID 79955320) is 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile?
The canonical SMILES for 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile is CC1(C)CSCC(Nc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile?
The InChIKey is PLCCSWJLLHFRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-14(2)7-13(9-17-10-14)16-12-5-3-4-11(6-12)8-15/h3-6,13,16H,7,9-10H2,1-2H3.
What are the key properties of 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile?
3-[(5,5-dimethylthian-3-yl)amino]benzonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethylthian-3-yl)amino]benzonitrile is sourced from PubChem (CID 79955320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).