2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide

C11H16N4S — CID 107547435

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
SMILESCC1(C)CCCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H16N4S/c1-11(2)5-3-7-15(11)10-13-6-4-8(14-10)9(12)16/h4,6H,3,5,7H2,1-2H3,(H2,12,16)
InChIKeyZFGMBMNLUKSAJM-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.49
Rot. Bonds2

About 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide

2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide (PubChem CID 107547435) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
PubChem CID107547435
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
SMILESCC1(C)CCCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H16N4S/c1-11(2)5-3-7-15(11)10-13-6-4-8(14-10)9(12)16/h4,6H,3,5,7H2,1-2H3,(H2,12,16)
InChIKeyZFGMBMNLUKSAJM-UHFFFAOYSA-N
XLogP1.49
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.49
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-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553924
2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
[2-(2,2-dimethylpyrrolidin-1-yl)-4-methylpyrimidin-5-yl]methanamine
CID 83185118
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
CID 107546542
2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877112
N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547961
1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 114081983
2-(2-ethylimidazol-1-yl)pyrimidine-4-carbothioamide
CID 107548310
2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide
CID 107548124

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide (CID 107547435) is 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide is CC1(C)CCCN1c1nccc(C(N)=S)n1.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
The InChIKey is ZFGMBMNLUKSAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-11(2)5-3-7-15(11)10-13-6-4-8(14-10)9(12)16/h4,6H,3,5,7H2,1-2H3,(H2,12,16).
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide?
2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).