1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide

C10H13N5OS — CID 114081983

IUPAC1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2nccc(C(N)=S)n2)C1
InChIInChI=1S/C10H13N5OS/c11-8(16)6-2-4-15(5-6)10-13-3-1-7(14-10)9(12)17/h1,3,6H,2,4-5H2,(H2,11,16)(H2,12,17)
InChIKeyXRLSYMPMZJVXGE-UHFFFAOYSA-N
MW251.31 g/mol
LogP-0.58
Rot. Bonds3

About 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide

1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide (PubChem CID 114081983) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
PubChem CID114081983
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2nccc(C(N)=S)n2)C1
InChIInChI=1S/C10H13N5OS/c11-8(16)6-2-4-15(5-6)10-13-3-1-7(14-10)9(12)17/h1,3,6H,2,4-5H2,(H2,11,16)(H2,12,17)
InChIKeyXRLSYMPMZJVXGE-UHFFFAOYSA-N
XLogP-0.58
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.58
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

2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547961
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
CID 107546542
2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 123733519
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553915
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide
CID 107548124
1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-3-carboxamide
CID 162637727
methyl 1-(4-aminopyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 116797068
1-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperidine-3-carboxamide
CID 66903414

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide (CID 114081983) is 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide is NC(=O)C1CCN(c2nccc(C(N)=S)n2)C1.
What is the InChIKey of 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is XRLSYMPMZJVXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c11-8(16)6-2-4-15(5-6)10-13-3-1-7(14-10)9(12)17/h1,3,6H,2,4-5H2,(H2,11,16)(H2,12,17).
What are the key properties of 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 251.31 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 114081983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).