N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide

C17H21N5O3S — CID 14986831

IUPACN-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide
SMILESCCCn1c(=O)cc(NNC(=S)NC(C)=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H21N5O3S/c1-3-9-21-15(24)10-14(19-20-16(26)18-12(2)23)22(17(21)25)11-13-7-5-4-6-8-13/h4-8,10,19H,3,9,11H2,1-2H3,(H2,18,20,23,26)
InChIKeyDYZAYOQKSOVOMI-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.81
Rot. Bonds6

About N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide

N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide (PubChem CID 14986831) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide
PubChem CID14986831
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide
SMILESCCCn1c(=O)cc(NNC(=S)NC(C)=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H21N5O3S/c1-3-9-21-15(24)10-14(19-20-16(26)18-12(2)23)22(17(21)25)11-13-7-5-4-6-8-13/h4-8,10,19H,3,9,11H2,1-2H3,(H2,18,20,23,26)
InChIKeyDYZAYOQKSOVOMI-UHFFFAOYSA-N
XLogP0.81
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide?
The IUPAC name of N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide (CID 14986831) is N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide.
What is the SMILES notation for N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide?
The canonical SMILES for N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide is CCCn1c(=O)cc(NNC(=S)NC(C)=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide?
The InChIKey is DYZAYOQKSOVOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-9-21-15(24)10-14(19-20-16(26)18-12(2)23)22(17(21)25)11-13-7-5-4-6-8-13/h4-8,10,19H,3,9,11H2,1-2H3,(H2,18,20,23,26).
What are the key properties of N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide?
N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide has a molecular weight of 375.45 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-benzyl-2,6-dioxo-1-propylpyrimidin-4-yl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 14986831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).