benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate

C17H19N3OS — CID 168611160

IUPACbenzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)c(C)c1
InChIInChI=1S/C17H19N3OS/c1-13-10-16(21-2)9-8-15(13)11-19-20-17(18)22-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,18,20)
InChIKeyXCBHPOFTWUZQGN-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.59
Rot. Bonds5

About benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611160) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
PubChem CID168611160
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Namebenzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)c(C)c1
InChIInChI=1S/C17H19N3OS/c1-13-10-16(21-2)9-8-15(13)11-19-20-17(18)22-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,18,20)
InChIKeyXCBHPOFTWUZQGN-UHFFFAOYSA-N
XLogP3.59
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612259
benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612489
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612332
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate (CID 168611160) is benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate is COc1ccc(C=NN=C(N)SCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is XCBHPOFTWUZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-10-16(21-2)9-8-15(13)11-19-20-17(18)22-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,18,20).
What are the key properties of benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 313.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).