prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate

C11H13N3OS — CID 5022451

IUPACprop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESC=CCSC(N)=NN=Cc1ccccc1O
InChIInChI=1S/C11H13N3OS/c1-2-7-16-11(12)14-13-8-9-5-3-4-6-10(9)15/h2-6,8,15H,1,7H2,(H2,12,14)
InChIKeyFIUFPWSAHVJMGW-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.96
Rot. Bonds4

About prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate

prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 5022451) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID5022451
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Nameprop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESC=CCSC(N)=NN=Cc1ccccc1O
InChIInChI=1S/C11H13N3OS/c1-2-7-16-11(12)14-13-8-9-5-3-4-6-10(9)15/h2-6,8,15H,1,7H2,(H2,12,14)
InChIKeyFIUFPWSAHVJMGW-UHFFFAOYSA-N
XLogP1.96
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.96
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': 'isolated_alkene', '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
prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate
CID 172938912
2-[(2-prop-2-enylsulfanylphenyl)methylideneamino]guanidine
CID 54540601
2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate
CID 7398426
1-hydroxy-2-[(2-hydroxyphenyl)methylideneamino]guanidine
CID 142114039
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
2-[(E)-[bis(methylsulfanyl)methylidenehydrazinylidene]methyl]phenol
CID 135545744
1-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(Z)-(2-hydroxyphenyl)methylideneamino]guanidine
CID 136795111
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612332

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 5022451) is prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate is C=CCSC(N)=NN=Cc1ccccc1O.
What is the InChIKey of prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is FIUFPWSAHVJMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-7-16-11(12)14-13-8-9-5-3-4-6-10(9)15/h2-6,8,15H,1,7H2,(H2,12,14).
What are the key properties of prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 235.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 5022451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).