benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate

C15H14ClN3S — CID 168610915

IUPACbenzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Cl)c1)SCc1ccccc1
InChIInChI=1S/C15H14ClN3S/c16-14-8-4-7-13(9-14)10-18-19-15(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,17,19)
InChIKeyXAFUFVSHPGEYDE-UHFFFAOYSA-N
MW303.82 g/mol
LogP3.92
Rot. Bonds4

About benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168610915) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
PubChem CID168610915
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Namebenzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Cl)c1)SCc1ccccc1
InChIInChI=1S/C15H14ClN3S/c16-14-8-4-7-13(9-14)10-18-19-15(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,17,19)
InChIKeyXAFUFVSHPGEYDE-UHFFFAOYSA-N
XLogP3.92
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
methyl N'-[(E)-(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 11821033
methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 6480327
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612171
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate (CID 168610915) is benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(Cl)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is XAFUFVSHPGEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c16-14-8-4-7-13(9-14)10-18-19-15(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,17,19).
What are the key properties of benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 303.82 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168610915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).