N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide

C15H17N5O6S — CID 2123382

IUPACN-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide
SMILESCCCCn1c(N)c(C(=S)NC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O
InChIInChI=1S/C15H17N5O6S/c1-3-4-7-19-11(16)10(14(22)18(2)15(19)23)13(27)17-12(21)8-5-6-9(26-8)20(24)25/h5-6H,3-4,7,16H2,1-2H3,(H,17,21,27)
InChIKeyWUDTWGWJSBCPFF-UHFFFAOYSA-N
MW395.40 g/mol
LogP0.54
Rot. Bonds6

About N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide

N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide (PubChem CID 2123382) has the molecular formula C15H17N5O6S and a molecular weight of 395.40 g/mol. Its IUPAC name is N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide
PubChem CID2123382
Molecular FormulaC15H17N5O6S
Molecular Weight395.40 g/mol
Exact Mass395.09
IUPAC NameN-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide
SMILESCCCCn1c(N)c(C(=S)NC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O
InChIInChI=1S/C15H17N5O6S/c1-3-4-7-19-11(16)10(14(22)18(2)15(19)23)13(27)17-12(21)8-5-6-9(26-8)20(24)25/h5-6H,3-4,7,16H2,1-2H3,(H,17,21,27)
InChIKeyWUDTWGWJSBCPFF-UHFFFAOYSA-N
XLogP0.54
TPSA155.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide (CID 2123382) is N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide is CCCCn1c(N)c(C(=S)NC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O.
What is the InChIKey of N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide?
The InChIKey is WUDTWGWJSBCPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O6S/c1-3-4-7-19-11(16)10(14(22)18(2)15(19)23)13(27)17-12(21)8-5-6-9(26-8)20(24)25/h5-6H,3-4,7,16H2,1-2H3,(H,17,21,27).
What are the key properties of N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide?
N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide has a molecular weight of 395.40 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-3-methyl-2,4-dioxopyrimidine-5-carbothioyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2123382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).