3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide

C22H15ClN2O2S — CID 4511402

IUPAC3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C22H15ClN2O2S/c23-15-8-5-14(6-9-15)7-12-21(26)25-22(28)24-16-10-11-18-17-3-1-2-4-19(17)27-20(18)13-16/h1-13H,(H2,24,25,26,28)
InChIKeyYGTZGOJCNQGPSU-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.77
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide

3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide (PubChem CID 4511402) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide
PubChem CID4511402
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC Name3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C22H15ClN2O2S/c23-15-8-5-14(6-9-15)7-12-21(26)25-22(28)24-16-10-11-18-17-3-1-2-4-19(17)27-20(18)13-16/h1-13H,(H2,24,25,26,28)
InChIKeyYGTZGOJCNQGPSU-UHFFFAOYSA-N
XLogP5.77
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.77
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

(E)-3-(4-chlorophenyl)-N-(naphthalen-2-ylcarbamothioyl)prop-2-enamide
CID 17232261
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2187119
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2903862
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
N-(dibenzofuran-3-ylcarbamothioyl)-2-methylpropanamide
CID 17099643
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
CID 17228047
(E)-N-dibenzofuran-2-yl-3-(4-fluorophenyl)prop-2-enamide
CID 16552380
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-dibenzofuran-3-ylprop-2-enamide
CID 60553556

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide (CID 4511402) is 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2c(c1)oc1ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide?
The InChIKey is YGTZGOJCNQGPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-15-8-5-14(6-9-15)7-12-21(26)25-22(28)24-16-10-11-18-17-3-1-2-4-19(17)27-20(18)13-16/h1-13H,(H2,24,25,26,28).
What are the key properties of 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide?
3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide has a molecular weight of 406.89 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 4511402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).