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

C11H12ClN3OS — CID 11820948

IUPACprop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3OS/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)
InChIKeyFRJUSVJCYHUKBZ-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.22
Rot. Bonds4

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

prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate (PubChem CID 11820948) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
PubChem CID11820948
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Nameprop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3OS/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)
InChIKeyFRJUSVJCYHUKBZ-UHFFFAOYSA-N
XLogP2.22
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate?
The IUPAC name of prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate (CID 11820948) is prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate is C=CCS/C(N)=N/NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate?
The InChIKey is FRJUSVJCYHUKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/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-chlorobenzoyl)amino]carbamimidothioate?
prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate has a molecular weight of 269.76 g/mol, XLogP of 2.22, 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-chlorobenzoyl)amino]carbamimidothioate is sourced from PubChem (CID 11820948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).