benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate

C17H18BrN3S — CID 168613776

IUPACbenzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
SMILESCc1c(Br)ccc(C=NN=C(N)SCc2ccccc2)c1C
InChIInChI=1S/C17H18BrN3S/c1-12-13(2)16(18)9-8-15(12)10-20-21-17(19)22-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21)
InChIKeyAVMKXPSFYMWYDV-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.65
Rot. Bonds4

About benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168613776) has the molecular formula C17H18BrN3S and a molecular weight of 376.32 g/mol. Its IUPAC name is benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
PubChem CID168613776
Molecular FormulaC17H18BrN3S
Molecular Weight376.32 g/mol
Exact Mass375.04
IUPAC Namebenzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
SMILESCc1c(Br)ccc(C=NN=C(N)SCc2ccccc2)c1C
InChIInChI=1S/C17H18BrN3S/c1-12-13(2)16(18)9-8-15(12)10-20-21-17(19)22-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21)
InChIKeyAVMKXPSFYMWYDV-UHFFFAOYSA-N
XLogP4.65
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.65
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'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611861
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612489
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate (CID 168613776) is benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate is Cc1c(Br)ccc(C=NN=C(N)SCc2ccccc2)c1C.
What is the InChIKey of benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is AVMKXPSFYMWYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3S/c1-12-13(2)16(18)9-8-15(12)10-20-21-17(19)22-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21).
What are the key properties of benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 376.32 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).