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

C11H16N4OS — CID 137016024

IUPAC3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide
SMILESCc1nc(N(CCC(N)=S)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C11H16N4OS/c1-7-13-10(6-11(16)14-7)15(8-2-3-8)5-4-9(12)17/h6,8H,2-5H2,1H3,(H2,12,17)(H,13,14,16)
InChIKeyJVDPRNXEMCGYMH-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.72
Rot. Bonds5

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

3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide (PubChem CID 137016024) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide
PubChem CID137016024
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide
SMILESCc1nc(N(CCC(N)=S)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C11H16N4OS/c1-7-13-10(6-11(16)14-7)15(8-2-3-8)5-4-9(12)17/h6,8H,2-5H2,1H3,(H2,12,17)(H,13,14,16)
InChIKeyJVDPRNXEMCGYMH-UHFFFAOYSA-N
XLogP0.72
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.72
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

ethyl 2-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136989680
2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958497
3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide
CID 63208221
3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide
CID 54997397
4-[bis(cyclopropylmethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136957917
3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide
CID 106503725
4-[(4-aminocyclohexyl)-propylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136978638
3-[cyclopropyl(pyrazolo[1,5-a]pyrimidin-5-yl)amino]propanethioamide
CID 115372209
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
4-[2-aminoethyl(cyclobutyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136964631
2-[cyclopropylmethyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958479
2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide
CID 136973267

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide (CID 137016024) is 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide is Cc1nc(N(CCC(N)=S)C2CC2)cc(=O)[nH]1.
What is the InChIKey of 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide?
The InChIKey is JVDPRNXEMCGYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-7-13-10(6-11(16)14-7)15(8-2-3-8)5-4-9(12)17/h6,8H,2-5H2,1H3,(H2,12,17)(H,13,14,16).
What are the key properties of 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide?
3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide has a molecular weight of 252.34 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide is sourced from PubChem (CID 137016024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).