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

C11H18N4OS — CID 137016014

IUPAC3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
SMILESCC(C)c1nc(N(C)CCC(N)=S)cc(=O)[nH]1
InChIInChI=1S/C11H18N4OS/c1-7(2)11-13-9(6-10(16)14-11)15(3)5-4-8(12)17/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,13,14,16)
InChIKeyBPKYCXCLIGXYAY-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.01
Rot. Bonds5

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

3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide (PubChem CID 137016014) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
PubChem CID137016014
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
SMILESCC(C)c1nc(N(C)CCC(N)=S)cc(=O)[nH]1
InChIInChI=1S/C11H18N4OS/c1-7(2)11-13-9(6-10(16)14-11)15(3)5-4-8(12)17/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,13,14,16)
InChIKeyBPKYCXCLIGXYAY-UHFFFAOYSA-N
XLogP1.01
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.01
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

2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016019
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
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-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide
CID 136973145
3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide
CID 60922430
4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972760
4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972446

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
The IUPAC name of 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide (CID 137016014) is 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide.
What is the SMILES notation for 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
The canonical SMILES for 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide is CC(C)c1nc(N(C)CCC(N)=S)cc(=O)[nH]1.
What is the InChIKey of 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
The InChIKey is BPKYCXCLIGXYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-7(2)11-13-9(6-10(16)14-11)15(3)5-4-8(12)17/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,13,14,16).
What are the key properties of 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide?
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide has a molecular weight of 254.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide is sourced from PubChem (CID 137016014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).