4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide

C15H20F2N2S — CID 107935234

IUPAC4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
SMILESCC(C)(C)C1CCN(c2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C15H20F2N2S/c1-15(2,3)9-6-7-19(8-9)11-5-4-10(14(18)20)12(16)13(11)17/h4-5,9H,6-8H2,1-3H3,(H2,18,20)
InChIKeyDHTZKKBTXCHGIZ-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.47
Rot. Bonds2

About 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide

4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide (PubChem CID 107935234) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
PubChem CID107935234
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
SMILESCC(C)(C)C1CCN(c2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C15H20F2N2S/c1-15(2,3)9-6-7-19(8-9)11-5-4-10(14(18)20)12(16)13(11)17/h4-5,9H,6-8H2,1-3H3,(H2,18,20)
InChIKeyDHTZKKBTXCHGIZ-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 107934932
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide
CID 114288452
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide (CID 107935234) is 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide is CC(C)(C)C1CCN(c2ccc(C(N)=S)c(F)c2F)C1.
What is the InChIKey of 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide?
The InChIKey is DHTZKKBTXCHGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-15(2,3)9-6-7-19(8-9)11-5-4-10(14(18)20)12(16)13(11)17/h4-5,9H,6-8H2,1-3H3,(H2,18,20).
What are the key properties of 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide?
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide has a molecular weight of 298.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107935234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).