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

C17H18N4O4S — CID 2712518

IUPACN-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C17H18N4O4S/c1-10(2)14(22)18-12-7-5-11(6-8-12)15(23)20-21-17(26)19-16(24)13-4-3-9-25-13/h3-10H,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24,26)
InChIKeyQGNKCPKDZSWTBC-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.82
Rot. Bonds4

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

N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide (PubChem CID 2712518) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide
PubChem CID2712518
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C17H18N4O4S/c1-10(2)14(22)18-12-7-5-11(6-8-12)15(23)20-21-17(26)19-16(24)13-4-3-9-25-13/h3-10H,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24,26)
InChIKeyQGNKCPKDZSWTBC-UHFFFAOYSA-N
XLogP1.82
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.82
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-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide (CID 2712518) is N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide is CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is QGNKCPKDZSWTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10(2)14(22)18-12-7-5-11(6-8-12)15(23)20-21-17(26)19-16(24)13-4-3-9-25-13/h3-10H,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24,26).
What are the key properties of N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide?
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2712518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).