N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide

C20H16N4O4S — CID 2205039

IUPACN-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(NNC(=S)NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16N4O4S/c25-17(13-5-2-1-3-6-13)21-15-10-8-14(9-11-15)18(26)23-24-20(29)22-19(27)16-7-4-12-28-16/h1-12H,(H,21,25)(H,23,26)(H2,22,24,27,29)
InChIKeyBTWXMTIOVUSYKZ-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.48
Rot. Bonds4

About N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide (PubChem CID 2205039) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide
PubChem CID2205039
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(NNC(=S)NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16N4O4S/c25-17(13-5-2-1-3-6-13)21-15-10-8-14(9-11-15)18(26)23-24-20(29)22-19(27)16-7-4-12-28-16/h1-12H,(H,21,25)(H,23,26)(H2,22,24,27,29)
InChIKeyBTWXMTIOVUSYKZ-UHFFFAOYSA-N
XLogP2.48
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide (CID 2205039) is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide is O=C(NNC(=S)NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is BTWXMTIOVUSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-17(13-5-2-1-3-6-13)21-15-10-8-14(9-11-15)18(26)23-24-20(29)22-19(27)16-7-4-12-28-16/h1-12H,(H,21,25)(H,23,26)(H2,22,24,27,29).
What are the key properties of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2205039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).