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

C15H13FN2S2 — CID 3361565

IUPACbenzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate
SMILESFc1ccccc1C=NNC(=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)
InChIKeyYBJQNMZIYRKIGO-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.97
Rot. Bonds4

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

benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate (PubChem CID 3361565) has the molecular formula C15H13FN2S2 and a molecular weight of 304.42 g/mol. Its IUPAC name is benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate
PubChem CID3361565
Molecular FormulaC15H13FN2S2
Molecular Weight304.42 g/mol
Exact Mass304.05
IUPAC Namebenzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate
SMILESFc1ccccc1C=NNC(=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)
InChIKeyYBJQNMZIYRKIGO-UHFFFAOYSA-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

[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
2-(3-Fluorophenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 4395503
5-(4-Fluorophenyl)-1,3,4-thiadiazole-2-thiol
CID 4583895
2-allyl-3-[(E)-(4-fluorophenyl)methyleneamino]isothiourea
CID 9604746
[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea
CID 10852122
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
5-(3-Fluorophenyl)-1,3,4-thiadiazole-2(3H)-thione
CID 23007048
5-(2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 23007085
Benzaldehyde 3-benzylisothiosemicarbazone
CID 9602279
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
4,5-Bis(benzylthio)-3-pyridazinethiol
CID 3003786
1,3-bis[(E)-(4-fluorophenyl)methylideneamino]thiourea
CID 9580401

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate (CID 3361565) is benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate is Fc1ccccc1C=NNC(=S)SCc1ccccc1.
What is the InChIKey of benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate?
The InChIKey is YBJQNMZIYRKIGO-UHFFFAOYSA-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).
What are the key properties of benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate?
benzyl N-[(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-[(2-fluorophenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 3361565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).