benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate

C17H19N3OS — CID 168611829

IUPACbenzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
SMILESCc1cc(O)c(C=NN=C(N)SCc2ccccc2)cc1C
InChIInChI=1S/C17H19N3OS/c1-12-8-15(16(21)9-13(12)2)10-19-20-17(18)22-11-14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3,(H2,18,20)
InChIKeyMJBWAENYGZBPOV-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.59
Rot. Bonds4

About benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611829) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
PubChem CID168611829
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Namebenzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
SMILESCc1cc(O)c(C=NN=C(N)SCc2ccccc2)cc1C
InChIInChI=1S/C17H19N3OS/c1-12-8-15(16(21)9-13(12)2)10-19-20-17(18)22-11-14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3,(H2,18,20)
InChIKeyMJBWAENYGZBPOV-UHFFFAOYSA-N
XLogP3.59
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611861
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate (CID 168611829) is benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate is Cc1cc(O)c(C=NN=C(N)SCc2ccccc2)cc1C.
What is the InChIKey of benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is MJBWAENYGZBPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-8-15(16(21)9-13(12)2)10-19-20-17(18)22-11-14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3,(H2,18,20).
What are the key properties of benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 313.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).