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

C14H17ClN2OS — CID 4508506

IUPAC3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
SMILESCCN(CC)C(=S)NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-3-17(4-2)14(19)16-13(18)10-9-11-7-5-6-8-12(11)15/h5-10H,3-4H2,1-2H3,(H,16,18,19)
InChIKeyGNUMJAMDGSJTLK-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.10
Rot. Bonds4

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

3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide (PubChem CID 4508506) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
PubChem CID4508506
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
SMILESCCN(CC)C(=S)NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-3-17(4-2)14(19)16-13(18)10-9-11-7-5-6-8-12(11)15/h5-10H,3-4H2,1-2H3,(H,16,18,19)
InChIKeyGNUMJAMDGSJTLK-UHFFFAOYSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 74906276
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
CID 2830723
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 47112935
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide (CID 4508506) is 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide is CCN(CC)C(=S)NC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide?
The InChIKey is GNUMJAMDGSJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-3-17(4-2)14(19)16-13(18)10-9-11-7-5-6-8-12(11)15/h5-10H,3-4H2,1-2H3,(H,16,18,19).
What are the key properties of 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide has a molecular weight of 296.82 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 4508506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).