3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide

C12H14F2N2OS — CID 103533656

IUPAC3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
SMILESCOC1CCN(c2c(F)cc(C(N)=S)cc2F)C1
InChIInChI=1S/C12H14F2N2OS/c1-17-8-2-3-16(6-8)11-9(13)4-7(12(15)18)5-10(11)14/h4-5,8H,2-3,6H2,1H3,(H2,15,18)
InChIKeyBAEWHEUETDFITR-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.82
Rot. Bonds3

About 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide

3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 103533656) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
PubChem CID103533656
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
SMILESCOC1CCN(c2c(F)cc(C(N)=S)cc2F)C1
InChIInChI=1S/C12H14F2N2OS/c1-17-8-2-3-16(6-8)11-9(13)4-7(12(15)18)5-10(11)14/h4-5,8H,2-3,6H2,1H3,(H2,15,18)
InChIKeyBAEWHEUETDFITR-UHFFFAOYSA-N
XLogP1.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide (CID 103533656) is 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide is COC1CCN(c2c(F)cc(C(N)=S)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is BAEWHEUETDFITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-17-8-2-3-16(6-8)11-9(13)4-7(12(15)18)5-10(11)14/h4-5,8H,2-3,6H2,1H3,(H2,15,18).
What are the key properties of 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 272.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 103533656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).