benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate

C16H15FN2S2 — CID 6183594

IUPACbenzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccccc1)c1ccccc1F
InChIInChI=1S/C16H15FN2S2/c1-12(14-9-5-6-10-15(14)17)18-19-16(20)21-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,20)/b18-12+
InChIKeyVIKLJNHCQQBODX-LDADJPATSA-N
MW318.44 g/mol
LogP4.36
Rot. Bonds4

About benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate

benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate (PubChem CID 6183594) has the molecular formula C16H15FN2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate
PubChem CID6183594
Molecular FormulaC16H15FN2S2
Molecular Weight318.44 g/mol
Exact Mass318.07
IUPAC Namebenzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccccc1)c1ccccc1F
InChIInChI=1S/C16H15FN2S2/c1-12(14-9-5-6-10-15(14)17)18-19-16(20)21-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,20)/b18-12+
InChIKeyVIKLJNHCQQBODX-LDADJPATSA-N
XLogP4.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

{[(Methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine
CID 5773450
[(Z)-[1-(3-fluorophenyl)-3-phenylpropylidene]amino]thiourea
CID 44449893
5-(4-fluorophenyl)-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468797
5-(4-Fluorophenyl)-1,3,4-thiadiazole-2-thiol
CID 4583895
[(Z)-[(E)-3-(3-fluorophenyl)-1-phenylprop-2-enylidene]amino]thiourea
CID 54768720
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
[(Z)-[(E)-3-(4-fluorophenyl)-1-phenylprop-2-enylidene]amino]thiourea
CID 54768722
[(Z)-[(E)-3-(2-fluorophenyl)-1-phenylprop-2-enylidene]amino]thiourea
CID 54772084
5-(3-Fluorophenyl)-1,3,4-thiadiazole-2(3H)-thione
CID 23007048
5-(2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 23007085
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
CID 5391211

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate (CID 6183594) is benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate is C/C(=N\NC(=S)SCc1ccccc1)c1ccccc1F.
What is the InChIKey of benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate?
The InChIKey is VIKLJNHCQQBODX-LDADJPATSA-N. The full InChI is InChI=1S/C16H15FN2S2/c1-12(14-9-5-6-10-15(14)17)18-19-16(20)21-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,20)/b18-12+.
What are the key properties of benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate?
benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate has a molecular weight of 318.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 6183594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).