N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide

C12H16N2OS — CID 797391

IUPACN-(3-methoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H16N2OS/c1-15-11-6-4-5-10(9-11)13-12(16)14-7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H,13,16)
InChIKeyLZPMNVOTOQLTKV-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.49
Rot. Bonds2

About N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide

N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 797391) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID797391
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-(3-methoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H16N2OS/c1-15-11-6-4-5-10(9-11)13-12(16)14-7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H,13,16)
InChIKeyLZPMNVOTOQLTKV-UHFFFAOYSA-N
XLogP2.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide (CID 797391) is N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide is COc1cccc(NC(=S)N2CCCC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is LZPMNVOTOQLTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-15-11-6-4-5-10(9-11)13-12(16)14-7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H,13,16).
What are the key properties of N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide?
N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 797391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).