(4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione

C13H17NOS — CID 800077

IUPAC(4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCC2)cc1C
InChIInChI=1S/C13H17NOS/c1-10-9-11(5-6-12(10)15-2)13(16)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeySXDQMXBGLUHBMN-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.77
Rot. Bonds2

About (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione

(4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 800077) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID800077
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCC2)cc1C
InChIInChI=1S/C13H17NOS/c1-10-9-11(5-6-12(10)15-2)13(16)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeySXDQMXBGLUHBMN-UHFFFAOYSA-N
XLogP2.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione (CID 800077) is (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione is COc1ccc(C(=S)N2CCCC2)cc1C.
What is the InChIKey of (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is SXDQMXBGLUHBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10-9-11(5-6-12(10)15-2)13(16)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione?
(4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 235.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 800077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).