dibenzyl(dithiocarboxy)azanium

C15H16NS2+ — CID 101383309

IUPACdibenzyl(dithiocarboxy)azanium
SMILESS=C(S)[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H15NS2/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)/p+1
InChIKeyPCERBVBQNKZCFS-UHFFFAOYSA-O
MW274.43 g/mol
LogP2.49
Rot. Bonds4

About dibenzyl(dithiocarboxy)azanium

dibenzyl(dithiocarboxy)azanium (PubChem CID 101383309) has the molecular formula C15H16NS2+ and a molecular weight of 274.43 g/mol. Its IUPAC name is dibenzyl(dithiocarboxy)azanium.

Molecular Properties

Compound Namedibenzyl(dithiocarboxy)azanium
PubChem CID101383309
Molecular FormulaC15H16NS2+
Molecular Weight274.43 g/mol
Exact Mass274.07
IUPAC Namedibenzyl(dithiocarboxy)azanium
SMILESS=C(S)[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H15NS2/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)/p+1
InChIKeyPCERBVBQNKZCFS-UHFFFAOYSA-O
XLogP2.49
TPSA4.44 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-phenylethanedithioic acid
CID 144720057
2-phenylethanedithioic acid;piperidine
CID 15744009
(benzylamino)carbamodithioic acid
CID 14849350
CID 175899509
CID 175899509
2-phenylethanedithioic acid;piperazine
CID 175289365
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
dibenzyl(1,3-dihydroxypropan-2-yl)azanium
CID 86307049
1-phenylpropane-2-thione
CID 19915653
benzyl(ditert-butyl)azanium
CID 58320117
3-phenylpropylsulfanylmethanedithioic acid
CID 88779930
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
(2S)-2-(dibenzylazaniumyl)propanoate
CID 42201076

Frequently Asked Questions

What is the IUPAC name of dibenzyl(dithiocarboxy)azanium?
The IUPAC name of dibenzyl(dithiocarboxy)azanium (CID 101383309) is dibenzyl(dithiocarboxy)azanium.
What is the SMILES notation for dibenzyl(dithiocarboxy)azanium?
The canonical SMILES for dibenzyl(dithiocarboxy)azanium is S=C(S)[NH+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl(dithiocarboxy)azanium?
The InChIKey is PCERBVBQNKZCFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NS2/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)/p+1.
What are the key properties of dibenzyl(dithiocarboxy)azanium?
dibenzyl(dithiocarboxy)azanium has a molecular weight of 274.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(dithiocarboxy)azanium is sourced from PubChem (CID 101383309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).