2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile

C12H14N2S — CID 66348489

IUPAC2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
SMILESN#CCSc1cccc(CNC2CC2)c1
InChIInChI=1S/C12H14N2S/c13-6-7-15-12-3-1-2-10(8-12)9-14-11-4-5-11/h1-3,8,11,14H,4-5,7,9H2
InChIKeyKEBGOOZUYUALLM-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile

2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile (PubChem CID 66348489) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
PubChem CID66348489
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
SMILESN#CCSc1cccc(CNC2CC2)c1
InChIInChI=1S/C12H14N2S/c13-6-7-15-12-3-1-2-10(8-12)9-14-11-4-5-11/h1-3,8,11,14H,4-5,7,9H2
InChIKeyKEBGOOZUYUALLM-UHFFFAOYSA-N
XLogP2.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069
4-[[3-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 66349651
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132
N-[[3-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66348106
5-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentan-1-ol
CID 66347513
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
CID 83169209
1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
CID 114250004
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
CID 66347327
N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347525

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile (CID 66348489) is 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile is N#CCSc1cccc(CNC2CC2)c1.
What is the InChIKey of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile?
The InChIKey is KEBGOOZUYUALLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c13-6-7-15-12-3-1-2-10(8-12)9-14-11-4-5-11/h1-3,8,11,14H,4-5,7,9H2.
What are the key properties of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile?
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile has a molecular weight of 218.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile is sourced from PubChem (CID 66348489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).