3-[(thian-2-ylmethylamino)methyl]benzonitrile

C14H18N2S — CID 80600472

IUPAC3-[(thian-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C14H18N2S/c15-9-12-4-3-5-13(8-12)10-16-11-14-6-1-2-7-17-14/h3-5,8,14,16H,1-2,6-7,10-11H2
InChIKeyFVEPMSJPMNXYQC-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.93
Rot. Bonds4

About 3-[(thian-2-ylmethylamino)methyl]benzonitrile

3-[(thian-2-ylmethylamino)methyl]benzonitrile (PubChem CID 80600472) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[(thian-2-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(thian-2-ylmethylamino)methyl]benzonitrile
PubChem CID80600472
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-[(thian-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C14H18N2S/c15-9-12-4-3-5-13(8-12)10-16-11-14-6-1-2-7-17-14/h3-5,8,14,16H,1-2,6-7,10-11H2
InChIKeyFVEPMSJPMNXYQC-UHFFFAOYSA-N
XLogP2.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile
CID 80585596
3-[[(3-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107411828
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 54936607
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592

Frequently Asked Questions

What is the IUPAC name of 3-[(thian-2-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(thian-2-ylmethylamino)methyl]benzonitrile (CID 80600472) is 3-[(thian-2-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(thian-2-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(thian-2-ylmethylamino)methyl]benzonitrile is N#Cc1cccc(CNCC2CCCCS2)c1.
What is the InChIKey of 3-[(thian-2-ylmethylamino)methyl]benzonitrile?
The InChIKey is FVEPMSJPMNXYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c15-9-12-4-3-5-13(8-12)10-16-11-14-6-1-2-7-17-14/h3-5,8,14,16H,1-2,6-7,10-11H2.
What are the key properties of 3-[(thian-2-ylmethylamino)methyl]benzonitrile?
3-[(thian-2-ylmethylamino)methyl]benzonitrile has a molecular weight of 246.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thian-2-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 80600472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).