N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C22H19ClN4O4S — CID 1243010

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H19ClN4O4S/c23-16-7-4-8-17(20(16)26-11-1-2-12-26)24-22(32)25-21(28)19-10-9-18(31-19)14-5-3-6-15(13-14)27(29)30/h3-10,13H,1-2,11-12H2,(H2,24,25,28,32)
InChIKeyMBMXHONIKUFRAB-UHFFFAOYSA-N
MW470.94 g/mol
LogP5.24
Rot. Bonds5

About N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 1243010) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID1243010
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H19ClN4O4S/c23-16-7-4-8-17(20(16)26-11-1-2-12-26)24-22(32)25-21(28)19-10-9-18(31-19)14-5-3-6-15(13-14)27(29)30/h3-10,13H,1-2,11-12H2,(H2,24,25,28,32)
InChIKeyMBMXHONIKUFRAB-UHFFFAOYSA-N
XLogP5.24
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 1243010) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is MBMXHONIKUFRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c23-16-7-4-8-17(20(16)26-11-1-2-12-26)24-22(32)25-21(28)19-10-9-18(31-19)14-5-3-6-15(13-14)27(29)30/h3-10,13H,1-2,11-12H2,(H2,24,25,28,32).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 470.94 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1243010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).