N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C24H24N4O4S — CID 2953814

IUPACN-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIInChI=1S/C24H24N4O4S/c1-16-11-13-27(14-12-16)20-8-3-2-7-19(20)25-24(33)26-23(29)22-10-9-21(32-22)17-5-4-6-18(15-17)28(30)31/h2-10,15-16H,11-14H2,1H3,(H2,25,26,29,33)
InChIKeyHSVNPLOPHFQXFU-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.22
Rot. Bonds5

About N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 2953814) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID2953814
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC NameN-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIInChI=1S/C24H24N4O4S/c1-16-11-13-27(14-12-16)20-8-3-2-7-19(20)25-24(33)26-23(29)22-10-9-21(32-22)17-5-4-6-18(15-17)28(30)31/h2-10,15-16H,11-14H2,1H3,(H2,25,26,29,33)
InChIKeyHSVNPLOPHFQXFU-UHFFFAOYSA-N
XLogP5.22
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.22
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-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 2953814) is N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1.
What is the InChIKey of N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is HSVNPLOPHFQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16-11-13-27(14-12-16)20-8-3-2-7-19(20)25-24(33)26-23(29)22-10-9-21(32-22)17-5-4-6-18(15-17)28(30)31/h2-10,15-16H,11-14H2,1H3,(H2,25,26,29,33).
What are the key properties of N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 2953814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).