1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide

C10H12N4OS — CID 102921862

IUPAC1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)c1cncnc1
InChIInChI=1S/C10H12N4OS/c11-9(16)8-2-1-3-14(8)10(15)7-4-12-6-13-5-7/h4-6,8H,1-3H2,(H2,11,16)
InChIKeyQQRAQHYFLVRNCG-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.37
Rot. Bonds2

About 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide

1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide (PubChem CID 102921862) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide
PubChem CID102921862
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)c1cncnc1
InChIInChI=1S/C10H12N4OS/c11-9(16)8-2-1-3-14(8)10(15)7-4-12-6-13-5-7/h4-6,8H,1-3H2,(H2,11,16)
InChIKeyQQRAQHYFLVRNCG-UHFFFAOYSA-N
XLogP0.37
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.37
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

methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640
1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
CID 102921864
1-(thiadiazole-5-carbonyl)pyrrolidine-2-carbothioamide
CID 65215460
1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide
CID 81445580
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 104629891
1-(5-aminopyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 110488370
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
CID 103220798
1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
CID 107676100
[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922727
1-(5-hydroxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 45074740
1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide
CID 65153528

Frequently Asked Questions

What is the IUPAC name of 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide (CID 102921862) is 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1C(=O)c1cncnc1.
What is the InChIKey of 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide?
The InChIKey is QQRAQHYFLVRNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c11-9(16)8-2-1-3-14(8)10(15)7-4-12-6-13-5-7/h4-6,8H,1-3H2,(H2,11,16).
What are the key properties of 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide?
1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide has a molecular weight of 236.30 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 102921862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).