2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide

C11H16N4OS — CID 107546808

IUPAC2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide
SMILESCN(CC1CCCO1)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H16N4OS/c1-15(7-8-3-2-6-16-8)11-13-5-4-9(14-11)10(12)17/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17)
InChIKeyMEQGBEYLQQOPSH-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.73
Rot. Bonds4

About 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide

2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107546808) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide
PubChem CID107546808
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide
SMILESCN(CC1CCCO1)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H16N4OS/c1-15(7-8-3-2-6-16-8)11-13-5-4-9(14-11)10(12)17/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17)
InChIKeyMEQGBEYLQQOPSH-UHFFFAOYSA-N
XLogP0.73
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107547492
4-cyclopentyl-N-methyl-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 56861658
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547438
N-methyl-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133271752
N-methyl-N-(oxolan-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56878729
2-N,4-N,5-trimethyl-2-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 124859594
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
N-methyl-N-[[(2S)-oxan-2-yl]methyl]-4-pyridin-2-ylpyrimidin-2-amine
CID 97444786
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
5-bromo-2-N,4-N-dimethyl-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 133498461
2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 107277466
[5-[methyl(oxolan-2-ylmethyl)amino]pyrazin-2-yl]methanol
CID 107372756

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide (CID 107546808) is 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide is CN(CC1CCCO1)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is MEQGBEYLQQOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-15(7-8-3-2-6-16-8)11-13-5-4-9(14-11)10(12)17/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17).
What are the key properties of 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide?
2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).