benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate

C15H13BrClN3S — CID 168610994

IUPACbenzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Cl)c(Br)c1)SCc1ccccc1
InChIInChI=1S/C15H13BrClN3S/c16-13-8-12(6-7-14(13)17)9-19-20-15(18)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20)
InChIKeyJFSDLSDQQQQKSG-UHFFFAOYSA-N
MW382.71 g/mol
LogP4.68
Rot. Bonds4

About benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168610994) has the molecular formula C15H13BrClN3S and a molecular weight of 382.71 g/mol. Its IUPAC name is benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
PubChem CID168610994
Molecular FormulaC15H13BrClN3S
Molecular Weight382.71 g/mol
Exact Mass380.97
IUPAC Namebenzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Cl)c(Br)c1)SCc1ccccc1
InChIInChI=1S/C15H13BrClN3S/c16-13-8-12(6-7-14(13)17)9-19-20-15(18)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20)
InChIKeyJFSDLSDQQQQKSG-UHFFFAOYSA-N
XLogP4.68
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.68
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

benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate
CID 168612390
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate
CID 168612115
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168611229
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate (CID 168610994) is benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(Cl)c(Br)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is JFSDLSDQQQQKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3S/c16-13-8-12(6-7-14(13)17)9-19-20-15(18)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20).
What are the key properties of benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 382.71 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168610994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).