O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate

C13H12ClNO2S — CID 10956939

IUPACO-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate
SMILESC=CCOC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2S/c1-2-9-17-13(18)15-12(16)8-5-10-3-6-11(14)7-4-10/h2-8H,1,9H2,(H,15,16,18)/b8-5+
InChIKeyWOJCAVJKQJOLDR-VMPITWQZSA-N
MW281.76 g/mol
LogP2.96
Rot. Bonds4

About O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate

O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate (PubChem CID 10956939) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate.

Molecular Properties

Compound NameO-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate
PubChem CID10956939
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC NameO-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate
SMILESC=CCOC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2S/c1-2-9-17-13(18)15-12(16)8-5-10-3-6-11(14)7-4-10/h2-8H,1,9H2,(H,15,16,18)/b8-5+
InChIKeyWOJCAVJKQJOLDR-VMPITWQZSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
CID 18823221
(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide
CID 17195712
(E)-3-(4-chlorophenyl)-N-(methoxymethoxy)prop-2-enamide
CID 110495511
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide
CID 110495665
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate?
The IUPAC name of O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate (CID 10956939) is O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate.
What is the SMILES notation for O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate?
The canonical SMILES for O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate is C=CCOC(=S)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate?
The InChIKey is WOJCAVJKQJOLDR-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-2-9-17-13(18)15-12(16)8-5-10-3-6-11(14)7-4-10/h2-8H,1,9H2,(H,15,16,18)/b8-5+.
What are the key properties of O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate?
O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate has a molecular weight of 281.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate is sourced from PubChem (CID 10956939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).