2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile

C15H17N3S — CID 106363191

IUPAC2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NC2=NC3CCCC3CS2)cc1
InChIInChI=1S/C15H17N3S/c16-9-8-11-4-6-13(7-5-11)17-15-18-14-3-1-2-12(14)10-19-15/h4-7,12,14H,1-3,8,10H2,(H,17,18)
InChIKeyQYSZVXGFIAFSFQ-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.44
Rot. Bonds2

About 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile

2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile (PubChem CID 106363191) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile
PubChem CID106363191
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NC2=NC3CCCC3CS2)cc1
InChIInChI=1S/C15H17N3S/c16-9-8-11-4-6-13(7-5-11)17-15-18-14-3-1-2-12(14)10-19-15/h4-7,12,14H,1-3,8,10H2,(H,17,18)
InChIKeyQYSZVXGFIAFSFQ-UHFFFAOYSA-N
XLogP3.44
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile with MolForge

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Related Compounds

N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178851
N-(2,3-dihydro-1H-inden-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362713
N-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363205
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178995
N-[2-(2-methoxyethyl)phenyl]-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363777
N-(1,5-dimethylpyrazol-3-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 114253744
2-[4-[(4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-yl)amino]phenyl]acetonitrile
CID 106165920
2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile
CID 107154281
N-(1-methylcyclobutyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363703
2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
CID 93270558
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile (CID 106363191) is 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile is N#CCc1ccc(NC2=NC3CCCC3CS2)cc1.
What is the InChIKey of 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile?
The InChIKey is QYSZVXGFIAFSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c16-9-8-11-4-6-13(7-5-11)17-15-18-14-3-1-2-12(14)10-19-15/h4-7,12,14H,1-3,8,10H2,(H,17,18).
What are the key properties of 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile?
2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile is sourced from PubChem (CID 106363191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).