2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide

C12H20N4OS — CID 137016019

IUPAC2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
SMILESCC(CN(C)c1cc(=O)[nH]c(C(C)C)n1)C(N)=S
InChIInChI=1S/C12H20N4OS/c1-7(2)12-14-9(5-10(17)15-12)16(4)6-8(3)11(13)18/h5,7-8H,6H2,1-4H3,(H2,13,18)(H,14,15,17)
InChIKeyQKRKXNWARANHDV-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.25
Rot. Bonds5

About 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide

2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide (PubChem CID 137016019) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
PubChem CID137016019
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
SMILESCC(CN(C)c1cc(=O)[nH]c(C(C)C)n1)C(N)=S
InChIInChI=1S/C12H20N4OS/c1-7(2)12-14-9(5-10(17)15-12)16(4)6-8(3)11(13)18/h5,7-8H,6H2,1-4H3,(H2,13,18)(H,14,15,17)
InChIKeyQKRKXNWARANHDV-UHFFFAOYSA-N
XLogP1.25
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide
CID 136973145
4-[methyl(3,3,3-trifluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136990017
4-[cyclopropylmethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009222
4-[cyclopentylmethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009650
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 137009906
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737796
3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137015758
4-[3-aminopropyl(propan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972556
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 136958657
4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
4-[[4-(ethylamino)cyclohexyl]-methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136958280

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide (CID 137016019) is 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide is CC(CN(C)c1cc(=O)[nH]c(C(C)C)n1)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
The InChIKey is QKRKXNWARANHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-7(2)12-14-9(5-10(17)15-12)16(4)6-8(3)11(13)18/h5,7-8H,6H2,1-4H3,(H2,13,18)(H,14,15,17).
What are the key properties of 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide has a molecular weight of 268.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide is sourced from PubChem (CID 137016019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).