4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile

C17H17N3S — CID 66349651

IUPAC4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CSc2cccc(CNC3CC3)c2)ccn1
InChIInChI=1S/C17H17N3S/c18-10-16-8-14(6-7-19-16)12-21-17-3-1-2-13(9-17)11-20-15-4-5-15/h1-3,6-9,15,20H,4-5,11-12H2
InChIKeyZTFBFINTLRGJBY-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.50
Rot. Bonds6

About 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile

4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 66349651) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID66349651
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CSc2cccc(CNC3CC3)c2)ccn1
InChIInChI=1S/C17H17N3S/c18-10-16-8-14(6-7-19-16)12-21-17-3-1-2-13(9-17)11-20-15-4-5-15/h1-3,6-9,15,20H,4-5,11-12H2
InChIKeyZTFBFINTLRGJBY-UHFFFAOYSA-N
XLogP3.50
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
CID 66348489
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[[3-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66348106
N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347525
4-[(4-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884833
N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66349269
N-[[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66348293
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884637
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
4-[(6-amino-3-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881760
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile (CID 66349651) is 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CSc2cccc(CNC3CC3)c2)ccn1.
What is the InChIKey of 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is ZTFBFINTLRGJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-10-16-8-14(6-7-19-16)12-21-17-3-1-2-13(9-17)11-20-15-4-5-15/h1-3,6-9,15,20H,4-5,11-12H2.
What are the key properties of 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66349651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).