N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide

C23H25N5O3S — CID 2422193

IUPACN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide
SMILESCCCCN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N5O3S/c1-2-3-14-27(23(32)26-20(29)17-12-8-5-9-13-17)18-19(24)28(22(31)25-21(18)30)15-16-10-6-4-7-11-16/h4-13H,2-3,14-15,24H2,1H3,(H,25,30,31)(H,26,29,32)
InChIKeyALVDZROPKNUFLY-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.49
Rot. Bonds7

About N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide

N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide (PubChem CID 2422193) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide
PubChem CID2422193
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide
SMILESCCCCN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N5O3S/c1-2-3-14-27(23(32)26-20(29)17-12-8-5-9-13-17)18-19(24)28(22(31)25-21(18)30)15-16-10-6-4-7-11-16/h4-13H,2-3,14-15,24H2,1H3,(H,25,30,31)(H,26,29,32)
InChIKeyALVDZROPKNUFLY-UHFFFAOYSA-N
XLogP2.49
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide?
The IUPAC name of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide (CID 2422193) is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide.
What is the SMILES notation for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide?
The canonical SMILES for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide is CCCCN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide?
The InChIKey is ALVDZROPKNUFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-2-3-14-27(23(32)26-20(29)17-12-8-5-9-13-17)18-19(24)28(22(31)25-21(18)30)15-16-10-6-4-7-11-16/h4-13H,2-3,14-15,24H2,1H3,(H,25,30,31)(H,26,29,32).
What are the key properties of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide?
N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide has a molecular weight of 451.55 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]benzamide is sourced from PubChem (CID 2422193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).