2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide

C12H15F2N3S — CID 107934668

IUPAC2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCC(Nc2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C12H15F2N3S/c1-17-5-4-7(6-17)16-9-3-2-8(12(15)18)10(13)11(9)14/h2-3,7,16H,4-6H2,1H3,(H2,15,18)
InChIKeyMESCDYZGFKNDFK-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.72
Rot. Bonds3

About 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide

2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide (PubChem CID 107934668) has the molecular formula C12H15F2N3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
PubChem CID107934668
Molecular FormulaC12H15F2N3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCC(Nc2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C12H15F2N3S/c1-17-5-4-7(6-17)16-9-3-2-8(12(15)18)10(13)11(9)14/h2-3,7,16H,4-6H2,1H3,(H2,15,18)
InChIKeyMESCDYZGFKNDFK-UHFFFAOYSA-N
XLogP1.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 79837986
3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 54949542
2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 107935258
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848
4-fluoro-3-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 62975237
2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
CID 107934738
N-(2-fluoro-4-methylphenyl)-1-methylpyrrolidin-3-amine
CID 62976143
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934733
3-fluoro-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 61462092
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 55154328

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide (CID 107934668) is 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide is CN1CCC(Nc2ccc(C(N)=S)c(F)c2F)C1.
What is the InChIKey of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is MESCDYZGFKNDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3S/c1-17-5-4-7(6-17)16-9-3-2-8(12(15)18)10(13)11(9)14/h2-3,7,16H,4-6H2,1H3,(H2,15,18).
What are the key properties of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 271.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107934668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).