benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate

C12H16N2S2 — CID 15099009

IUPACbenzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate
SMILESC/C(=N\C(=S)SCc1ccccc1)N(C)C
InChIInChI=1S/C12H16N2S2/c1-10(14(2)3)13-12(15)16-9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/b13-10+
InChIKeyQIDOORLJVWNZBG-JLHYYAGUSA-N
MW252.41 g/mol
LogP3.18
Rot. Bonds2

About benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate

benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate (PubChem CID 15099009) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate.

Molecular Properties

Compound Namebenzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate
PubChem CID15099009
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Namebenzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate
SMILESC/C(=N\C(=S)SCc1ccccc1)N(C)C
InChIInChI=1S/C12H16N2S2/c1-10(14(2)3)13-12(15)16-9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/b13-10+
InChIKeyQIDOORLJVWNZBG-JLHYYAGUSA-N
XLogP3.18
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-[1-[[methylsulfanyl(phenyl)methylidene]amino]ethylidene]azanium iodide
CID 10958983
Benzylthiomethylimidazoline
CID 129779284
N,N-dimethyl-6-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 135052689
(5-Benzylsulfanyl-1,2,4-dithiazol-3-ylidene)-dimethylazanium chloride
CID 176440976
2-[2-[(2-Fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine
CID 111032772
[Benzylsulfanyl(dimethylamino)methylidene]-dimethylazanium chloride
CID 24195572
N'-[bis(methylsulfanyl)-phenylmethyl]-N,N-dimethylethanimidamide
CID 10880109
benzyl (NE)-N-(dimethylaminomethylidene)carbamodithioate
CID 13776690
benzyl N,N'-dimethylcarbamimidothioate
CID 12694125
methyl N'-[2-(1-phenylethylsulfanyl)ethyl]carbamimidothioate
CID 13839235
[Dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride
CID 21489826
benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate
CID 59411814

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate?
The IUPAC name of benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate (CID 15099009) is benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate.
What is the SMILES notation for benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate?
The canonical SMILES for benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate is C/C(=N\C(=S)SCc1ccccc1)N(C)C.
What is the InChIKey of benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate?
The InChIKey is QIDOORLJVWNZBG-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-10(14(2)3)13-12(15)16-9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/b13-10+.
What are the key properties of benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate?
benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate has a molecular weight of 252.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[1-(dimethylamino)ethylidene]carbamodithioate is sourced from PubChem (CID 15099009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).