3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide

C21H22ClN3O2S — CID 17194880

IUPAC3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-3-25(4-2)20(27)16-9-7-10-17(14-16)23-21(28)24-19(26)13-12-15-8-5-6-11-18(15)22/h5-14H,3-4H2,1-2H3,(H2,23,24,26,28)/b13-12+
InChIKeyVBHFBCNCCQHJJY-OUKQBFOZSA-N
MW415.95 g/mol
LogP4.35
Rot. Bonds6

About 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide (PubChem CID 17194880) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
PubChem CID17194880
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-3-25(4-2)20(27)16-9-7-10-17(14-16)23-21(28)24-19(26)13-12-15-8-5-6-11-18(15)22/h5-14H,3-4H2,1-2H3,(H2,23,24,26,28)/b13-12+
InChIKeyVBHFBCNCCQHJJY-OUKQBFOZSA-N
XLogP4.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.35
H-Bond Donors ≤ 52
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

N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26158644
(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
CID 926921
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990
3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
CID 4508506
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
CID 17094909

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide (CID 17194880) is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide?
The InChIKey is VBHFBCNCCQHJJY-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-25(4-2)20(27)16-9-7-10-17(14-16)23-21(28)24-19(26)13-12-15-8-5-6-11-18(15)22/h5-14H,3-4H2,1-2H3,(H2,23,24,26,28)/b13-12+.
What are the key properties of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide?
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide has a molecular weight of 415.95 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide is sourced from PubChem (CID 17194880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).