2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide

C14H23N5S — CID 107547420

IUPAC2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
SMILESCCN(CC)C1CCN(c2nc(C)cc(C(N)=S)n2)C1
InChIInChI=1S/C14H23N5S/c1-4-18(5-2)11-6-7-19(9-11)14-16-10(3)8-12(17-14)13(15)20/h8,11H,4-7,9H2,1-3H3,(H2,15,20)
InChIKeyATJFDYNZASLHLD-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.34
Rot. Bonds5

About 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide

2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547420) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
PubChem CID107547420
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
SMILESCCN(CC)C1CCN(c2nc(C)cc(C(N)=S)n2)C1
InChIInChI=1S/C14H23N5S/c1-4-18(5-2)11-6-7-19(9-11)14-16-10(3)8-12(17-14)13(15)20/h8,11H,4-7,9H2,1-3H3,(H2,15,20)
InChIKeyATJFDYNZASLHLD-UHFFFAOYSA-N
XLogP1.34
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.34
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-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547028
6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681
6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide
CID 107547818
5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide
CID 115488587
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
CID 107928962
6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
CID 107547883
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
4-[3-(diethylamino)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carboxylic acid
CID 81037184
2-(3-ethylpyrrolidin-1-yl)-N'-hydroxy-6-methylpyrimidine-4-carboximidamide
CID 136906910
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 82805295

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide (CID 107547420) is 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide is CCN(CC)C1CCN(c2nc(C)cc(C(N)=S)n2)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is ATJFDYNZASLHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-4-18(5-2)11-6-7-19(9-11)14-16-10(3)8-12(17-14)13(15)20/h8,11H,4-7,9H2,1-3H3,(H2,15,20).
What are the key properties of 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide?
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).