3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile

C15H20N2S — CID 79949035

IUPAC3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
SMILESCC1(C)CCSCC1NCc1cccc(C#N)c1
InChIInChI=1S/C15H20N2S/c1-15(2)6-7-18-11-14(15)17-10-13-5-3-4-12(8-13)9-16/h3-5,8,14,17H,6-7,10-11H2,1-2H3
InChIKeyYMXUHAHUGZMTJM-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.18
Rot. Bonds3

About 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile

3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile (PubChem CID 79949035) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
PubChem CID79949035
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
SMILESCC1(C)CCSCC1NCc1cccc(C#N)c1
InChIInChI=1S/C15H20N2S/c1-15(2)6-7-18-11-14(15)17-10-13-5-3-4-12(8-13)9-16/h3-5,8,14,17H,6-7,10-11H2,1-2H3
InChIKeyYMXUHAHUGZMTJM-UHFFFAOYSA-N
XLogP3.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine
CID 79948692
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
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CID 113414372
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
3-[[(2-propylcyclopropyl)amino]methyl]benzonitrile;hydrochloride
CID 115664716
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
CID 145394544
3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
CID 28716590

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile (CID 79949035) is 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile is CC1(C)CCSCC1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile?
The InChIKey is YMXUHAHUGZMTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-15(2)6-7-18-11-14(15)17-10-13-5-3-4-12(8-13)9-16/h3-5,8,14,17H,6-7,10-11H2,1-2H3.
What are the key properties of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile?
3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile has a molecular weight of 260.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 79949035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).