3-(benzenesulfonyl)-N-phenylprop-2-enethioamide

C15H13NO2S2 — CID 173141348

IUPAC3-(benzenesulfonyl)-N-phenylprop-2-enethioamide
SMILESO=S(=O)(C=CC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NO2S2/c17-20(18,14-9-5-2-6-10-14)12-11-15(19)16-13-7-3-1-4-8-13/h1-12H,(H,16,19)
InChIKeyMBOCDCNBJYKECA-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.41
Rot. Bonds4

About 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide

3-(benzenesulfonyl)-N-phenylprop-2-enethioamide (PubChem CID 173141348) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-phenylprop-2-enethioamide
PubChem CID173141348
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name3-(benzenesulfonyl)-N-phenylprop-2-enethioamide
SMILESO=S(=O)(C=CC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NO2S2/c17-20(18,14-9-5-2-6-10-14)12-11-15(19)16-13-7-3-1-4-8-13/h1-12H,(H,16,19)
InChIKeyMBOCDCNBJYKECA-UHFFFAOYSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-N-phenylprop-2-enethioamide
CID 137263718
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
CID 88513820
CID 88513820
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
CID 129105097
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
CID 91583799
(Z)-3-hydroxy-N-phenylbut-2-enethioamide
CID 137168826
(E)-3-ethoxy-N-phenylprop-2-enethioamide
CID 84820403
[(E)-2-(benzenesulfonyl)ethenyl]benzene
CID 736143
4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111302
3-(benzenesulfonyl)-N-cyclohexylprop-2-enamide
CID 76873750
methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate
CID 137292200

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide?
The IUPAC name of 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide (CID 173141348) is 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide is O=S(=O)(C=CC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide?
The InChIKey is MBOCDCNBJYKECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c17-20(18,14-9-5-2-6-10-14)12-11-15(19)16-13-7-3-1-4-8-13/h1-12H,(H,16,19).
What are the key properties of 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide?
3-(benzenesulfonyl)-N-phenylprop-2-enethioamide has a molecular weight of 303.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-phenylprop-2-enethioamide is sourced from PubChem (CID 173141348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).