3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide

C11H18N4OS — CID 136973145

IUPAC3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide
SMILESCCc1nc(N(C)CC(C)C(N)=S)cc(=O)[nH]1
InChIInChI=1S/C11H18N4OS/c1-4-8-13-9(5-10(16)14-8)15(3)6-7(2)11(12)17/h5,7H,4,6H2,1-3H3,(H2,12,17)(H,13,14,16)
InChIKeyRKOBVFQOVNBSQI-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.69
Rot. Bonds5

About 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide

3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide (PubChem CID 136973145) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide
PubChem CID136973145
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide
SMILESCCc1nc(N(C)CC(C)C(N)=S)cc(=O)[nH]1
InChIInChI=1S/C11H18N4OS/c1-4-8-13-9(5-10(16)14-8)15(3)6-7(2)11(12)17/h5,7H,4,6H2,1-3H3,(H2,12,17)(H,13,14,16)
InChIKeyRKOBVFQOVNBSQI-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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-[(3-amino-4-methylpentyl)-methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136989504
2-ethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
CID 136979820
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-propan-2-ylacetamide
CID 137009371
2-ethyl-4-[methyl(pentyl)amino]-1H-pyrimidin-6-one
CID 137009106
4-[2-ethoxyethyl(methyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 137009852
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
2-ethyl-4-[(3-hydroxycyclobutyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136989602
4-[[2-(aminomethyl)phenyl]methyl-methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136972739
4-[bis(2-aminoethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 137008122
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid
CID 136958553
4-[(2-amino-1-cyclopropylethyl)-methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136979137

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide (CID 136973145) is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide is CCc1nc(N(C)CC(C)C(N)=S)cc(=O)[nH]1.
What is the InChIKey of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide?
The InChIKey is RKOBVFQOVNBSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-4-8-13-9(5-10(16)14-8)15(3)6-7(2)11(12)17/h5,7H,4,6H2,1-3H3,(H2,12,17)(H,13,14,16).
What are the key properties of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide?
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide has a molecular weight of 254.36 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 136973145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).