benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate

C21H23N3O2S — CID 168612332

IUPACbenzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
SMILESC=CCOc1ccc(C=NN=C(N)SCc2ccccc2)c(OCC=C)c1
InChIInChI=1S/C21H23N3O2S/c1-3-12-25-19-11-10-18(20(14-19)26-13-4-2)15-23-24-21(22)27-16-17-8-6-5-7-9-17/h3-11,14-15H,1-2,12-13,16H2,(H2,22,24)
InChIKeyMASFDCJMALXNKO-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.40
Rot. Bonds10

About benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612332) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612332
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Namebenzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
SMILESC=CCOc1ccc(C=NN=C(N)SCc2ccccc2)c(OCC=C)c1
InChIInChI=1S/C21H23N3O2S/c1-3-12-25-19-11-10-18(20(14-19)26-13-4-2)15-23-24-21(22)27-16-17-8-6-5-7-9-17/h3-11,14-15H,1-2,12-13,16H2,(H2,22,24)
InChIKeyMASFDCJMALXNKO-UHFFFAOYSA-N
XLogP4.40
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612489
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate (CID 168612332) is benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate is C=CCOc1ccc(C=NN=C(N)SCc2ccccc2)c(OCC=C)c1.
What is the InChIKey of benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is MASFDCJMALXNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-12-25-19-11-10-18(20(14-19)26-13-4-2)15-23-24-21(22)27-16-17-8-6-5-7-9-17/h3-11,14-15H,1-2,12-13,16H2,(H2,22,24).
What are the key properties of benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 381.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).