benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate

C16H14ClN3O2S — CID 168612046

IUPACbenzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)c2c(c1)OCO2)SCc1ccccc1
InChIInChI=1S/C16H14ClN3O2S/c17-13-6-12(7-14-15(13)22-10-21-14)8-19-20-16(18)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,20)
InChIKeyVSJDKVVNCROWCG-UHFFFAOYSA-N
MW347.83 g/mol
LogP3.65
Rot. Bonds4

About benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate

benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate (PubChem CID 168612046) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate
PubChem CID168612046
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Namebenzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)c2c(c1)OCO2)SCc1ccccc1
InChIInChI=1S/C16H14ClN3O2S/c17-13-6-12(7-14-15(13)22-10-21-14)8-19-20-16(18)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,20)
InChIKeyVSJDKVVNCROWCG-UHFFFAOYSA-N
XLogP3.65
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate
CID 168612115
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676
benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612403
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168612917
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate (CID 168612046) is benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Cl)c2c(c1)OCO2)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate?
The InChIKey is VSJDKVVNCROWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c17-13-6-12(7-14-15(13)22-10-21-14)8-19-20-16(18)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,20).
What are the key properties of benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate?
benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate has a molecular weight of 347.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).