N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C20H10Cl2F6N2O2S — CID 17315310

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H10Cl2F6N2O2S/c21-13-2-1-9(5-14(13)22)15-3-4-16(32-15)17(31)30-18(33)29-12-7-10(19(23,24)25)6-11(8-12)20(26,27)28/h1-8H,(H2,29,30,31,33)
InChIKeyGGKPGTYHLDQCII-UHFFFAOYSA-N
MW527.27 g/mol
LogP7.42
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17315310) has the molecular formula C20H10Cl2F6N2O2S and a molecular weight of 527.27 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17315310
Molecular FormulaC20H10Cl2F6N2O2S
Molecular Weight527.27 g/mol
Exact Mass525.97
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H10Cl2F6N2O2S/c21-13-2-1-9(5-14(13)22)15-3-4-16(32-15)17(31)30-18(33)29-12-7-10(19(23,24)25)6-11(8-12)20(26,27)28/h1-8H,(H2,29,30,31,33)
InChIKeyGGKPGTYHLDQCII-UHFFFAOYSA-N
XLogP7.42
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.27
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17315310) is N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is GGKPGTYHLDQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F6N2O2S/c21-13-2-1-9(5-14(13)22)15-3-4-16(32-15)17(31)30-18(33)29-12-7-10(19(23,24)25)6-11(8-12)20(26,27)28/h1-8H,(H2,29,30,31,33).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 527.27 g/mol, XLogP of 7.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17315310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).