1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine

C17H24N2S — CID 54516230

IUPAC1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine
SMILESC=C(CN1CCCN2CCCC21)c1ccc(SC)cc1
InChIInChI=1S/C17H24N2S/c1-14(15-6-8-16(20-2)9-7-15)13-19-12-4-11-18-10-3-5-17(18)19/h6-9,17H,1,3-5,10-13H2,2H3
InChIKeyYMPNLODHOZJGPY-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine

1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine (PubChem CID 54516230) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine.

Molecular Properties

Compound Name1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine
PubChem CID54516230
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine
SMILESC=C(CN1CCCN2CCCC21)c1ccc(SC)cc1
InChIInChI=1S/C17H24N2S/c1-14(15-6-8-16(20-2)9-7-15)13-19-12-4-11-18-10-3-5-17(18)19/h6-9,17H,1,3-5,10-13H2,2H3
InChIKeyYMPNLODHOZJGPY-UHFFFAOYSA-N
XLogP3.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
The IUPAC name of 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine (CID 54516230) is 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine.
What is the SMILES notation for 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
The canonical SMILES for 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine is C=C(CN1CCCN2CCCC21)c1ccc(SC)cc1.
What is the InChIKey of 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
The InChIKey is YMPNLODHOZJGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-14(15-6-8-16(20-2)9-7-15)13-19-12-4-11-18-10-3-5-17(18)19/h6-9,17H,1,3-5,10-13H2,2H3.
What are the key properties of 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine?
1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine has a molecular weight of 288.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfanylphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine is sourced from PubChem (CID 54516230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).