2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide

C12H18N4S — CID 107546727

IUPAC2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCCC1CCCN1c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C12H18N4S/c1-3-9-5-4-6-16(9)12-14-8(2)7-10(15-12)11(13)17/h7,9H,3-6H2,1-2H3,(H2,13,17)
InChIKeyGYXWSCCYWOGBGL-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.80
Rot. Bonds3

About 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide

2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546727) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
PubChem CID107546727
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCCC1CCCN1c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C12H18N4S/c1-3-9-5-4-6-16(9)12-14-8(2)7-10(15-12)11(13)17/h7,9H,3-6H2,1-2H3,(H2,13,17)
InChIKeyGYXWSCCYWOGBGL-UHFFFAOYSA-N
XLogP1.80
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 16643268
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 71638307
N-(2,6-dichlorophenyl)-2-(2-ethylpiperidin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109333831
N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]-6-methylpyrimidine-4-carboximidamide
CID 136906366
ethyl 4-[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923280
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546997
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 81275990
2-(2-ethylpiperidin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109333798
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546417

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide (CID 107546727) is 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide is CCC1CCCN1c1nc(C)cc(C(N)=S)n1.
What is the InChIKey of 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is GYXWSCCYWOGBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-9-5-4-6-16(9)12-14-8(2)7-10(15-12)11(13)17/h7,9H,3-6H2,1-2H3,(H2,13,17).
What are the key properties of 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide?
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).