prop-2-enyl N'-benzamidocarbamimidothioate

C11H13N3OS — CID 11820941

IUPACprop-2-enyl N'-benzamidocarbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccccc1
InChIInChI=1S/C11H13N3OS/c1-2-8-16-11(12)14-13-10(15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,14)(H,13,15)
InChIKeySZUWRFMQSBVRNS-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.57
Rot. Bonds4

About prop-2-enyl N'-benzamidocarbamimidothioate

prop-2-enyl N'-benzamidocarbamimidothioate (PubChem CID 11820941) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is prop-2-enyl N'-benzamidocarbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-benzamidocarbamimidothioate
PubChem CID11820941
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Nameprop-2-enyl N'-benzamidocarbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccccc1
InChIInChI=1S/C11H13N3OS/c1-2-8-16-11(12)14-13-10(15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,14)(H,13,15)
InChIKeySZUWRFMQSBVRNS-UHFFFAOYSA-N
XLogP1.57
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.57
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'-benzamidocarbamimidothioate?
The IUPAC name of prop-2-enyl N'-benzamidocarbamimidothioate (CID 11820941) is prop-2-enyl N'-benzamidocarbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-benzamidocarbamimidothioate?
The canonical SMILES for prop-2-enyl N'-benzamidocarbamimidothioate is C=CCS/C(N)=N/NC(=O)c1ccccc1.
What is the InChIKey of prop-2-enyl N'-benzamidocarbamimidothioate?
The InChIKey is SZUWRFMQSBVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-8-16-11(12)14-13-10(15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,14)(H,13,15).
What are the key properties of prop-2-enyl N'-benzamidocarbamimidothioate?
prop-2-enyl N'-benzamidocarbamimidothioate has a molecular weight of 235.31 g/mol, XLogP of 1.57, 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'-benzamidocarbamimidothioate is sourced from PubChem (CID 11820941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).