3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile

C17H19N3S — CID 66349047

IUPAC3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESCC(C)NCc1cccc(SCc2cccnc2C#N)c1
InChIInChI=1S/C17H19N3S/c1-13(2)20-11-14-5-3-7-16(9-14)21-12-15-6-4-8-19-17(15)10-18/h3-9,13,20H,11-12H2,1-2H3
InChIKeyMIQVWJKDEWRPPG-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.74
Rot. Bonds6

About 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile

3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 66349047) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID66349047
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESCC(C)NCc1cccc(SCc2cccnc2C#N)c1
InChIInChI=1S/C17H19N3S/c1-13(2)20-11-14-5-3-7-16(9-14)21-12-15-6-4-8-19-17(15)10-18/h3-9,13,20H,11-12H2,1-2H3
InChIKeyMIQVWJKDEWRPPG-UHFFFAOYSA-N
XLogP3.74
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347106
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
3-[(4-hydroxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894652
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]pyridine-2-carbonitrile
CID 81364964
3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
CID 55128348
3-[[1-(dimethylamino)propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 82939107
N-methyl-1-[3-(pyridin-3-ylmethylsulfanyl)phenyl]methanamine
CID 66346653

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile (CID 66349047) is 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile is CC(C)NCc1cccc(SCc2cccnc2C#N)c1.
What is the InChIKey of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is MIQVWJKDEWRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-13(2)20-11-14-5-3-7-16(9-14)21-12-15-6-4-8-19-17(15)10-18/h3-9,13,20H,11-12H2,1-2H3.
What are the key properties of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 297.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66349047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).