2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine

C12H23N3S — CID 169005053

IUPAC2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(SCCCCN2CCCC2)NC1
InChIInChI=1S/C12H23N3S/c1-2-9-15(8-1)10-3-4-11-16-12-13-6-5-7-14-12/h1-11H2,(H,13,14)
InChIKeyCRUOHXCUEYBJFD-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.94
Rot. Bonds5

About 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine

2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 169005053) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID169005053
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(SCCCCN2CCCC2)NC1
InChIInChI=1S/C12H23N3S/c1-2-9-15(8-1)10-3-4-11-16-12-13-6-5-7-14-12/h1-11H2,(H,13,14)
InChIKeyCRUOHXCUEYBJFD-UHFFFAOYSA-N
XLogP1.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine (CID 169005053) is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine is C1CN=C(SCCCCN2CCCC2)NC1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is CRUOHXCUEYBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-9-15(8-1)10-3-4-11-16-12-13-6-5-7-14-12/h1-11H2,(H,13,14).
What are the key properties of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 241.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 169005053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).