3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide

C12H16FN3S — CID 54949542

IUPAC3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCC(Nc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C12H16FN3S/c1-16-5-4-9(7-16)15-11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyXSPQFQRHOABOSJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.58
Rot. Bonds3

About 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide

3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide (PubChem CID 54949542) has the molecular formula C12H16FN3S and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
PubChem CID54949542
Molecular FormulaC12H16FN3S
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCC(Nc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C12H16FN3S/c1-16-5-4-9(7-16)15-11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyXSPQFQRHOABOSJ-UHFFFAOYSA-N
XLogP1.58
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 107934668
N-(2-fluoro-4-methylphenyl)-1-methylpyrrolidin-3-amine
CID 62976143
4-fluoro-3-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 62975237
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
CID 114546704
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561
3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 113480025
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351
4-chloro-3-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 62975050
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-fluoro-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 61462092

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide (CID 54949542) is 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide is CN1CCC(Nc2ccc(C(N)=S)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is XSPQFQRHOABOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3S/c1-16-5-4-9(7-16)15-11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide?
3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 253.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 54949542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).