3-phenylprop-2-enylcarbamothioic S-acid

C10H11NOS — CID 173357040

IUPAC3-phenylprop-2-enylcarbamothioic S-acid
SMILESO=C(S)NCC=Cc1ccccc1
InChIInChI=1S/C10H11NOS/c12-10(13)11-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H2,11,12,13)
InChIKeyOWWMCGINSMGDEH-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.34
Rot. Bonds3

About 3-phenylprop-2-enylcarbamothioic S-acid

3-phenylprop-2-enylcarbamothioic S-acid (PubChem CID 173357040) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-phenylprop-2-enylcarbamothioic S-acid.

Molecular Properties

Compound Name3-phenylprop-2-enylcarbamothioic S-acid
PubChem CID173357040
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name3-phenylprop-2-enylcarbamothioic S-acid
SMILESO=C(S)NCC=Cc1ccccc1
InChIInChI=1S/C10H11NOS/c12-10(13)11-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H2,11,12,13)
InChIKeyOWWMCGINSMGDEH-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(3-phenylprop-2-enyl)urea
CID 67941809
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
N-(3-phenylprop-2-enyl)hexanamide
CID 54485378
methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
CID 66958561
3-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 75407300
[(E)-4-phenylbut-3-enyl]carbamic acid
CID 22018485
3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
N-[3-[4-(N-phenylanilino)phenyl]prop-2-enyl]acetamide
CID 169466603
4-(3-phenylprop-2-enylamino)butanoic acid
CID 57368017
2-(3-phenylprop-2-enylhydrazinylidene)propanoic acid
CID 73183669
3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide
CID 54519102
tert-butyl-[(2R)-1-oxo-1-[[(Z)-3-phenylprop-2-enyl]amino]propan-2-yl]carbamic acid
CID 70362824

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enylcarbamothioic S-acid?
The IUPAC name of 3-phenylprop-2-enylcarbamothioic S-acid (CID 173357040) is 3-phenylprop-2-enylcarbamothioic S-acid.
What is the SMILES notation for 3-phenylprop-2-enylcarbamothioic S-acid?
The canonical SMILES for 3-phenylprop-2-enylcarbamothioic S-acid is O=C(S)NCC=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enylcarbamothioic S-acid?
The InChIKey is OWWMCGINSMGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c12-10(13)11-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H2,11,12,13).
What are the key properties of 3-phenylprop-2-enylcarbamothioic S-acid?
3-phenylprop-2-enylcarbamothioic S-acid has a molecular weight of 193.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enylcarbamothioic S-acid is sourced from PubChem (CID 173357040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).