2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide

C13H16F2N2OS — CID 107935037

IUPAC2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCOCC1CCN(c2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C13H16F2N2OS/c1-18-7-8-4-5-17(6-8)10-3-2-9(13(16)19)11(14)12(10)15/h2-3,8H,4-7H2,1H3,(H2,16,19)
InChIKeyVFYGWXHDXNBRPH-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.07
Rot. Bonds4

About 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide

2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 107935037) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID107935037
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCOCC1CCN(c2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C13H16F2N2OS/c1-18-7-8-4-5-17(6-8)10-3-2-9(13(16)19)11(14)12(10)15/h2-3,8H,4-7H2,1H3,(H2,16,19)
InChIKeyVFYGWXHDXNBRPH-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63978435
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935234
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586934
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
[2,3-difluoro-4-[3-(methoxymethyl)piperidin-1-yl]phenyl]methanamine
CID 107933095
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 107934932
2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
CID 79840498

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide (CID 107935037) is 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide is COCC1CCN(c2ccc(C(N)=S)c(F)c2F)C1.
What is the InChIKey of 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is VFYGWXHDXNBRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-18-7-8-4-5-17(6-8)10-3-2-9(13(16)19)11(14)12(10)15/h2-3,8H,4-7H2,1H3,(H2,16,19).
What are the key properties of 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 286.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107935037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).