prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate

C11H12FN3OS — CID 11820960

IUPACprop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3OS/c1-2-7-17-11(13)15-14-10(16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H2,13,15)(H,14,16)
InChIKeyJMQNJPLALZJENM-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.70
Rot. Bonds4

About prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate

prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate (PubChem CID 11820960) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
PubChem CID11820960
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Nameprop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3OS/c1-2-7-17-11(13)15-14-10(16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H2,13,15)(H,14,16)
InChIKeyJMQNJPLALZJENM-UHFFFAOYSA-N
XLogP1.70
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Benzoic acid [4-oxo-thiazolidin-(2E)-ylidene]-hydrazide
CID 135759036
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide
CID 7692277
N-(diaminomethylideneamino)benzamide
CID 262935
N-(4-Oxo-2-thioxo-thiazolidin-3-yl)-benzamide
CID 482274
Saijunmao
CID 43990
nonyl N-[(4-fluorobenzoyl)amino]carbamodithioate
CID 12948623
2-(4-Fluorobenzoyl)hydrazinecarbothioamide
CID 1487638
4-fluoro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
CID 1425237
2,6-difluoro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
CID 2383902
N-[(E)-[amino(methylsulfanyl)methylene]amino]benzamide
CID 11820940
N-[(E)-[allylsulfanyl(amino)methylene]amino]benzamide
CID 11820941
N-[(E)-[amino(butylsulfanyl)methylene]amino]benzamide
CID 11820943

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
The IUPAC name of prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate (CID 11820960) is prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate is C=CCS/C(N)=N/NC(=O)c1ccc(F)cc1.
What is the InChIKey of prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
The InChIKey is JMQNJPLALZJENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-2-7-17-11(13)15-14-10(16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H2,13,15)(H,14,16).
What are the key properties of prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate has a molecular weight of 253.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate is sourced from PubChem (CID 11820960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).