N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide

C17H18N4O5S — CID 15956648

IUPACN-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(=S)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H18N4O5S/c1-17(2,3)20-15(23)19-16(27)18-14(22)13-9-8-12(26-13)10-4-6-11(7-5-10)21(24)25/h4-9H,1-3H3,(H3,18,19,20,22,23,27)
InChIKeyPFZLTABXPPRJDR-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.97
Rot. Bonds3

About N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide

N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 15956648) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID15956648
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC NameN-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(=S)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H18N4O5S/c1-17(2,3)20-15(23)19-16(27)18-14(22)13-9-8-12(26-13)10-4-6-11(7-5-10)21(24)25/h4-9H,1-3H3,(H3,18,19,20,22,23,27)
InChIKeyPFZLTABXPPRJDR-UHFFFAOYSA-N
XLogP2.97
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
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-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide (CID 15956648) is N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide is CC(C)(C)NC(=O)NC(=S)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is PFZLTABXPPRJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-17(2,3)20-15(23)19-16(27)18-14(22)13-9-8-12(26-13)10-4-6-11(7-5-10)21(24)25/h4-9H,1-3H3,(H3,18,19,20,22,23,27).
What are the key properties of N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide?
N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 15956648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).