N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

C22H19Cl2N3O3S — CID 1254636

IUPACN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C22H19Cl2N3O3S/c23-15-3-1-2-14(12-15)19-6-7-20(30-19)21(28)26-22(31)25-17-13-16(24)4-5-18(17)27-8-10-29-11-9-27/h1-7,12-13H,8-11H2,(H2,25,26,28,31)
InChIKeyVFNYVBWPLZDDEQ-UHFFFAOYSA-N
MW476.39 g/mol
LogP5.22
Rot. Bonds4

About N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 1254636) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
PubChem CID1254636
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C22H19Cl2N3O3S/c23-15-3-1-2-14(12-15)19-6-7-20(30-19)21(28)26-22(31)25-17-13-16(24)4-5-18(17)27-8-10-29-11-9-27/h1-7,12-13H,8-11H2,(H2,25,26,28,31)
InChIKeyVFNYVBWPLZDDEQ-UHFFFAOYSA-N
XLogP5.22
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 1254636) is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The InChIKey is VFNYVBWPLZDDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c23-15-3-1-2-14(12-15)19-6-7-20(30-19)21(28)26-22(31)25-17-13-16(24)4-5-18(17)27-8-10-29-11-9-27/h1-7,12-13H,8-11H2,(H2,25,26,28,31).
What are the key properties of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide has a molecular weight of 476.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 1254636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).