6-pyrrolidin-1-ylpyrimidine-4-carbothioamide

C9H12N4S — CID 130551236

IUPAC6-pyrrolidin-1-ylpyrimidine-4-carbothioamide
SMILESNC(=S)c1cc(N2CCCC2)ncn1
InChIInChI=1S/C9H12N4S/c10-9(14)7-5-8(12-6-11-7)13-3-1-2-4-13/h5-6H,1-4H2,(H2,10,14)
InChIKeyVUXNCHGAVXIXJK-UHFFFAOYSA-N
MW208.29 g/mol
LogP0.71
Rot. Bonds2

About 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide

6-pyrrolidin-1-ylpyrimidine-4-carbothioamide (PubChem CID 130551236) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-pyrrolidin-1-ylpyrimidine-4-carbothioamide
PubChem CID130551236
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name6-pyrrolidin-1-ylpyrimidine-4-carbothioamide
SMILESNC(=S)c1cc(N2CCCC2)ncn1
InChIInChI=1S/C9H12N4S/c10-9(14)7-5-8(12-6-11-7)13-3-1-2-4-13/h5-6H,1-4H2,(H2,10,14)
InChIKeyVUXNCHGAVXIXJK-UHFFFAOYSA-N
XLogP0.71
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 50.71
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

1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
4-piperidin-1-ylpyridine-2-carbothioamide
CID 3002239
6-pyrrolidin-1-ylpyrazine-2-carbothioamide
CID 1282528
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569
ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352856
1-(6-piperidin-1-ylpyrimidin-4-yl)azetidin-3-amine
CID 174573496
[6-(azepan-1-yl)pyrimidin-4-yl]hydrazine
CID 80927859
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
(6-piperidin-1-ylpyrimidin-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 127265950
azepan-1-yl-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109343493
4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112855694

Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide?
The IUPAC name of 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide (CID 130551236) is 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide.
What is the SMILES notation for 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide?
The canonical SMILES for 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide is NC(=S)c1cc(N2CCCC2)ncn1.
What is the InChIKey of 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide?
The InChIKey is VUXNCHGAVXIXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c10-9(14)7-5-8(12-6-11-7)13-3-1-2-4-13/h5-6H,1-4H2,(H2,10,14).
What are the key properties of 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide?
6-pyrrolidin-1-ylpyrimidine-4-carbothioamide has a molecular weight of 208.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-ylpyrimidine-4-carbothioamide is sourced from PubChem (CID 130551236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).