butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate

C12H17N3OS — CID 135459013

IUPACbutyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCCS/C(N)=N/N=C/c1ccccc1O
InChIInChI=1S/C12H17N3OS/c1-2-3-8-17-12(13)15-14-9-10-6-4-5-7-11(10)16/h4-7,9,16H,2-3,8H2,1H3,(H2,13,15)/b14-9+
InChIKeyHUKIZSUOJDBGTC-NTEUORMPSA-N
MW251.36 g/mol
LogP2.57
Rot. Bonds5

About butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate

butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 135459013) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebutyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID135459013
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Namebutyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCCS/C(N)=N/N=C/c1ccccc1O
InChIInChI=1S/C12H17N3OS/c1-2-3-8-17-12(13)15-14-9-10-6-4-5-7-11(10)16/h4-7,9,16H,2-3,8H2,1H3,(H2,13,15)/b14-9+
InChIKeyHUKIZSUOJDBGTC-NTEUORMPSA-N
XLogP2.57
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 135459013) is butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate is CCCCS/C(N)=N/N=C/c1ccccc1O.
What is the InChIKey of butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is HUKIZSUOJDBGTC-NTEUORMPSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-2-3-8-17-12(13)15-14-9-10-6-4-5-7-11(10)16/h4-7,9,16H,2-3,8H2,1H3,(H2,13,15)/b14-9+.
What are the key properties of butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 251.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135459013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).