[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate

C10H10N2OS — CID 12948452

IUPAC[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate
SMILES[H]/N=C(\N)S/C=C\C(=O)c1ccccc1
InChIInChI=1S/C10H10N2OS/c11-10(12)14-7-6-9(13)8-4-2-1-3-5-8/h1-7H,(H3,11,12)/b7-6-
InChIKeyIZEJVUCWDOQMJL-SREVYHEPSA-N
MW206.27 g/mol
LogP2.01
Rot. Bonds3

About [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate

[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate (PubChem CID 12948452) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate.

Molecular Properties

Compound Name[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate
PubChem CID12948452
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate
SMILES[H]/N=C(\N)S/C=C\C(=O)c1ccccc1
InChIInChI=1S/C10H10N2OS/c11-10(12)14-7-6-9(13)8-4-2-1-3-5-8/h1-7H,(H3,11,12)/b7-6-
InChIKeyIZEJVUCWDOQMJL-SREVYHEPSA-N
XLogP2.01
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
CID 167713305
3-tert-butylsulfanyl-1-phenylprop-2-en-1-one
CID 71439473
2-imino-2-phenylacetamide
CID 18431878
(Z)-4-imino-4-phenylbut-2-enimidamide
CID 143937504
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
benzenecarboximidamide;sulfane
CID 172701796
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1-(4-benzoylphenyl)-2-iminoethanone
CID 57228817

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate?
The IUPAC name of [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate (CID 12948452) is [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate.
What is the SMILES notation for [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate?
The canonical SMILES for [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate is [H]/N=C(\N)S/C=C\C(=O)c1ccccc1.
What is the InChIKey of [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate?
The InChIKey is IZEJVUCWDOQMJL-SREVYHEPSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-10(12)14-7-6-9(13)8-4-2-1-3-5-8/h1-7H,(H3,11,12)/b7-6-.
What are the key properties of [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate?
[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate has a molecular weight of 206.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate is sourced from PubChem (CID 12948452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).