4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile

C12H13N3S — CID 62268458

IUPAC4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC2=NCCCS2)cc1
InChIInChI=1S/C12H13N3S/c13-8-10-2-4-11(5-3-10)9-15-12-14-6-1-7-16-12/h2-5H,1,6-7,9H2,(H,14,15)
InChIKeyAXVXHXQDCGCXPV-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.14
Rot. Bonds2

About 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile

4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile (PubChem CID 62268458) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile
PubChem CID62268458
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC2=NCCCS2)cc1
InChIInChI=1S/C12H13N3S/c13-8-10-2-4-11(5-3-10)9-15-12-14-6-1-7-16-12/h2-5H,1,6-7,9H2,(H,14,15)
InChIKeyAXVXHXQDCGCXPV-UHFFFAOYSA-N
XLogP2.14
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 12623055
N-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 3055292
N-[[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 139763051
N-[(5-methylthiophen-2-yl)methyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 62058118
4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile
CID 113496050
N-(1,2-oxazol-5-ylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106420088
N-(naphthalen-1-ylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 62368128
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
CID 113228938
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 65271687

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile?
The IUPAC name of 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile (CID 62268458) is 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile is N#Cc1ccc(CNC2=NCCCS2)cc1.
What is the InChIKey of 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile?
The InChIKey is AXVXHXQDCGCXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-8-10-2-4-11(5-3-10)9-15-12-14-6-1-7-16-12/h2-5H,1,6-7,9H2,(H,14,15).
What are the key properties of 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile?
4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile has a molecular weight of 231.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 62268458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).