benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate

C15H13FN2S2 — CID 6788707

IUPACbenzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
SMILESFc1ccccc1/C=N/NC(=S)SCc1ccccc1
InChIInChI=1S/C15H13FN2S2/c16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)/b17-10+
InChIKeyYBJQNMZIYRKIGO-LICLKQGHSA-N
MW304.42 g/mol
LogP3.97
Rot. Bonds4

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

benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate (PubChem CID 6788707) has the molecular formula C15H13FN2S2 and a molecular weight of 304.42 g/mol. Its IUPAC name is benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
PubChem CID6788707
Molecular FormulaC15H13FN2S2
Molecular Weight304.42 g/mol
Exact Mass304.05
IUPAC Namebenzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
SMILESFc1ccccc1/C=N/NC(=S)SCc1ccccc1
InChIInChI=1S/C15H13FN2S2/c16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)/b17-10+
InChIKeyYBJQNMZIYRKIGO-LICLKQGHSA-N
XLogP3.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.97
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

benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629
benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate
CID 177421605
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
CID 74766088
N'-[(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)oxamide
CID 2248791
1,2-bis[(2-fluorophenyl)methylideneamino]guanidine
CID 5114964
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
N,N'-bis[(2-fluorophenyl)methylideneamino]heptanediamide
CID 4059659
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 5340045
2-fluoro-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2593233

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate (CID 6788707) is benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate is Fc1ccccc1/C=N/NC(=S)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate?
The InChIKey is YBJQNMZIYRKIGO-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13FN2S2/c16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)/b17-10+.
What are the key properties of benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate?
benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate has a molecular weight of 304.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 6788707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).