4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide

C11H16N4OS — CID 112755404

IUPAC4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1NCCC1CCCO1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-6-13-7-15-11(9)14-4-3-8-2-1-5-16-8/h6-8H,1-5H2,(H2,12,17)(H,13,14,15)
InChIKeyDCGNEIRFIFNJKN-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.09
Rot. Bonds5

About 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide

4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide (PubChem CID 112755404) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide
PubChem CID112755404
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1NCCC1CCCO1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-6-13-7-15-11(9)14-4-3-8-2-1-5-16-8/h6-8H,1-5H2,(H2,12,17)(H,13,14,15)
InChIKeyDCGNEIRFIFNJKN-UHFFFAOYSA-N
XLogP1.09
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 105369246
2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79873637
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
N-[2-(oxan-2-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 103990755
5-methyl-N-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 63208180
2-N-[2-(oxolan-2-yl)ethyl]pyrazine-2,5-diamine
CID 80652214
2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
CID 81054278
4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244837
5-bromo-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 61039267
2-chloro-5-fluoro-N-[2-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 79081086
6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80812756
1-methyl-3-N-[2-(oxolan-2-yl)ethyl]pyrazole-3,4-diamine
CID 103078320

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide?
The IUPAC name of 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide (CID 112755404) is 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide is NC(=S)c1cncnc1NCCC1CCCO1.
What is the InChIKey of 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide?
The InChIKey is DCGNEIRFIFNJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c12-10(17)9-6-13-7-15-11(9)14-4-3-8-2-1-5-16-8/h6-8H,1-5H2,(H2,12,17)(H,13,14,15).
What are the key properties of 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide?
4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide is sourced from PubChem (CID 112755404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).