3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide

C13H15ClN2O2S — CID 4927202

IUPAC3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NCCCO
InChIInChI=1S/C13H15ClN2O2S/c14-11-5-2-1-4-10(11)6-7-12(18)16-13(19)15-8-3-9-17/h1-2,4-7,17H,3,8-9H2,(H2,15,16,18,19)
InChIKeyLLHNZWNXVMRRED-UHFFFAOYSA-N
MW298.79 g/mol
LogP1.73
Rot. Bonds5

About 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide

3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide (PubChem CID 4927202) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
PubChem CID4927202
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NCCCO
InChIInChI=1S/C13H15ClN2O2S/c14-11-5-2-1-4-10(11)6-7-12(18)16-13(19)15-8-3-9-17/h1-2,4-7,17H,3,8-9H2,(H2,15,16,18,19)
InChIKeyLLHNZWNXVMRRED-UHFFFAOYSA-N
XLogP1.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide
CID 4925365
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide (CID 4927202) is 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)NCCCO.
What is the InChIKey of 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide?
The InChIKey is LLHNZWNXVMRRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c14-11-5-2-1-4-10(11)6-7-12(18)16-13(19)15-8-3-9-17/h1-2,4-7,17H,3,8-9H2,(H2,15,16,18,19).
What are the key properties of 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide has a molecular weight of 298.79 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 4927202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).