2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine

C11H21N3S — CID 169005077

IUPAC2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(SCCCN2CCCC2)NC1
InChIInChI=1S/C11H21N3S/c1-2-8-14(7-1)9-4-10-15-11-12-5-3-6-13-11/h1-10H2,(H,12,13)
InChIKeyHOAPOJJAHYBEBB-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.55
Rot. Bonds4

About 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine

2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 169005077) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID169005077
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(SCCCN2CCCC2)NC1
InChIInChI=1S/C11H21N3S/c1-2-8-14(7-1)9-4-10-15-11-12-5-3-6-13-11/h1-10H2,(H,12,13)
InChIKeyHOAPOJJAHYBEBB-UHFFFAOYSA-N
XLogP1.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.55
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-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine (CID 169005077) is 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine is C1CN=C(SCCCN2CCCC2)NC1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is HOAPOJJAHYBEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-2-8-14(7-1)9-4-10-15-11-12-5-3-6-13-11/h1-10H2,(H,12,13).
What are the key properties of 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 227.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 169005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).