3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide

C21H16Cl2N2O3S — CID 3535728

IUPAC3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1
InChIInChI=1S/C21H16Cl2N2O3S/c22-15-6-4-13(18(23)11-15)5-9-20(27)25-21(29)24-16-3-1-2-14(10-16)19-8-7-17(12-26)28-19/h1-11,26H,12H2,(H2,24,25,27,29)
InChIKeyNEVNHDZZAQRXPV-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.27
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide

3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3535728) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID3535728
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1
InChIInChI=1S/C21H16Cl2N2O3S/c22-15-6-4-13(18(23)11-15)5-9-20(27)25-21(29)24-16-3-1-2-14(10-16)19-8-7-17(12-26)28-19/h1-11,26H,12H2,(H2,24,25,27,29)
InChIKeyNEVNHDZZAQRXPV-UHFFFAOYSA-N
XLogP5.27
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[5-(4-Chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 1325865
3-fluoro-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3420610
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-fluorophenyl)carbamothioyl]prop-2-enamide
CID 3599506
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 3669856
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4268237
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 4309832
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-fluorophenyl)carbamothioyl]prop-2-enamide
CID 4539163
2-fluoro-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 4593797
4-fluoro-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 5165983
(E)-N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17103644
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2,4-difluorophenyl)carbamothioyl]prop-2-enamide
CID 17103646
2,3,5,6-tetrafluoro-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17103919

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide (CID 3535728) is 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is NEVNHDZZAQRXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c22-15-6-4-13(18(23)11-15)5-9-20(27)25-21(29)24-16-3-1-2-14(10-16)19-8-7-17(12-26)28-19/h1-11,26H,12H2,(H2,24,25,27,29).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?
3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 447.34 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3535728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).