4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

C11H17N3S — CID 3297399

IUPAC4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCC(CC)c1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C11H17N3S/c1-3-7(4-2)9-8-5-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyJXWBIXRHHXLTJB-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.01
Rot. Bonds3

About 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 3297399) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID3297399
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCC(CC)c1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C11H17N3S/c1-3-7(4-2)9-8-5-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyJXWBIXRHHXLTJB-UHFFFAOYSA-N
XLogP3.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3891145
4-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4022870
4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4269053
4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4602686
4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4694198
4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3358925
4-propyl-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 114739408
4-(2-ethoxyethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3447837
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5124169
4-tert-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3930641
2-methylsulfanyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-4-one
CID 137197405
4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 5104721

Frequently Asked Questions

What is the IUPAC name of 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 3297399) is 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CCC(CC)c1[nH]c(=S)nc2c1CCN2.
What is the InChIKey of 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is JXWBIXRHHXLTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-3-7(4-2)9-8-5-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 223.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3297399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).