2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile

C14H14N2OS — CID 43762446

IUPAC2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile
SMILESCSCc1ccc(CNc2ccccc2C#N)o1
InChIInChI=1S/C14H14N2OS/c1-18-10-13-7-6-12(17-13)9-16-14-5-3-2-4-11(14)8-15/h2-7,16H,9-10H2,1H3
InChIKeyNLPHWBGJTLCBRX-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.63
Rot. Bonds5

About 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile

2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile (PubChem CID 43762446) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile
PubChem CID43762446
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile
SMILESCSCc1ccc(CNc2ccccc2C#N)o1
InChIInChI=1S/C14H14N2OS/c1-18-10-13-7-6-12(17-13)9-16-14-5-3-2-4-11(14)8-15/h2-7,16H,9-10H2,1H3
InChIKeyNLPHWBGJTLCBRX-UHFFFAOYSA-N
XLogP3.63
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzenesulfonamide
CID 43792036
2-N,2-N-dimethyl-3-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]pyridine-2,3-diamine
CID 43784242
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 110651650
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784911
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1H-indazol-7-amine
CID 43788162
2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106371995
2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 28615853
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059
5-[(2-methoxyanilino)methyl]furan-2-carbonitrile
CID 115742740
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
2-[(3,5-dimethylphenyl)methylamino]benzonitrile
CID 54980162

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile?
The IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile (CID 43762446) is 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile?
The canonical SMILES for 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile is CSCc1ccc(CNc2ccccc2C#N)o1.
What is the InChIKey of 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile?
The InChIKey is NLPHWBGJTLCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-18-10-13-7-6-12(17-13)9-16-14-5-3-2-4-11(14)8-15/h2-7,16H,9-10H2,1H3.
What are the key properties of 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile?
2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 43762446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).