2-(benzylamino)cyclohepta-2,4,6-triene-1-thione

C14H13NS — CID 767429

IUPAC2-(benzylamino)cyclohepta-2,4,6-triene-1-thione
SMILESS=c1cccccc1NCc1ccccc1
InChIInChI=1S/C14H13NS/c16-14-10-6-2-5-9-13(14)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
InChIKeyAFMWRWOWBIJIAH-UHFFFAOYSA-N
MW227.33 g/mol
LogP4.03
Rot. Bonds3

About 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione

2-(benzylamino)cyclohepta-2,4,6-triene-1-thione (PubChem CID 767429) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione.

Molecular Properties

Compound Name2-(benzylamino)cyclohepta-2,4,6-triene-1-thione
PubChem CID767429
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Name2-(benzylamino)cyclohepta-2,4,6-triene-1-thione
SMILESS=c1cccccc1NCc1ccccc1
InChIInChI=1S/C14H13NS/c16-14-10-6-2-5-9-13(14)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
InChIKeyAFMWRWOWBIJIAH-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-N-benzyl-2-N-[2-(benzylamino)phenyl]benzene-1,2-diamine
CID 59193671
1-N,4-N-dibenzylnaphthalene-1,4-diamine
CID 139621317
N-benzyl-2-(chloromethyl)aniline
CID 15078992
N-benzyl-2,3-difluoroaniline
CID 21321341
N-benzyl-2-[[3-[[2-(benzylamino)phenyl]methyl]phenyl]methyl]aniline
CID 11525647
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
N-benzyl-2-(methoxymethyl)aniline
CID 43677932
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
CID 163931246
CID 163931246
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
1-[2-(benzylamino)phenyl]-3-phenylpropan-2-one
CID 157431999
1-N-benzyl-2-N-ethyl-3-methylbenzene-1,2-diamine
CID 174482697

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione?
The IUPAC name of 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione (CID 767429) is 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione.
What is the SMILES notation for 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione?
The canonical SMILES for 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione is S=c1cccccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione?
The InChIKey is AFMWRWOWBIJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS/c16-14-10-6-2-5-9-13(14)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16).
What are the key properties of 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione?
2-(benzylamino)cyclohepta-2,4,6-triene-1-thione has a molecular weight of 227.33 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)cyclohepta-2,4,6-triene-1-thione is sourced from PubChem (CID 767429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).