N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide

C18H20N4O5S — CID 23636223

IUPACN-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N4O5S/c1-10-9-22(18(26)21-15(10)24)14-7-12(23)13(27-14)8-19-17(28)20-16(25)11-5-3-2-4-6-11/h2-6,9,12-14,23H,7-8H2,1H3,(H,21,24,26)(H2,19,20,25,28)/t12-,13+,14-/m0/s1
InChIKeyKSTKXUGRPAWENC-MJBXVCDLSA-N
MW404.45 g/mol
LogP-0.20
Rot. Bonds4

About N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide

N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide (PubChem CID 23636223) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide
PubChem CID23636223
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC NameN-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N4O5S/c1-10-9-22(18(26)21-15(10)24)14-7-12(23)13(27-14)8-19-17(28)20-16(25)11-5-3-2-4-6-11/h2-6,9,12-14,23H,7-8H2,1H3,(H,21,24,26)(H2,19,20,25,28)/t12-,13+,14-/m0/s1
InChIKeyKSTKXUGRPAWENC-MJBXVCDLSA-N
XLogP-0.20
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide?
The IUPAC name of N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide (CID 23636223) is N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide.
What is the SMILES notation for N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide?
The canonical SMILES for N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide?
The InChIKey is KSTKXUGRPAWENC-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-10-9-22(18(26)21-15(10)24)14-7-12(23)13(27-14)8-19-17(28)20-16(25)11-5-3-2-4-6-11/h2-6,9,12-14,23H,7-8H2,1H3,(H,21,24,26)(H2,19,20,25,28)/t12-,13+,14-/m0/s1.
What are the key properties of N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide?
N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide has a molecular weight of 404.45 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 23636223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).