2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide

C11H16FN3S — CID 63673179

IUPAC2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
SMILESCN(C)CCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H16FN3S/c1-15(2)6-5-14-10-4-3-8(12)7-9(10)11(13)16/h3-4,7,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeySPBLPAFWPQDLMM-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.43
Rot. Bonds5

About 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide

2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide (PubChem CID 63673179) has the molecular formula C11H16FN3S and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
PubChem CID63673179
Molecular FormulaC11H16FN3S
Molecular Weight241.34 g/mol
Exact Mass241.10
IUPAC Name2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
SMILESCN(C)CCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H16FN3S/c1-15(2)6-5-14-10-4-3-8(12)7-9(10)11(13)16/h3-4,7,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeySPBLPAFWPQDLMM-UHFFFAOYSA-N
XLogP1.43
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.43
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-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
N-(2,4-difluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 23540138
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418026
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide
CID 63675070
N-(5-fluoro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28582966
5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 63674073

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide (CID 63673179) is 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide is CN(C)CCNc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is SPBLPAFWPQDLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3S/c1-15(2)6-5-14-10-4-3-8(12)7-9(10)11(13)16/h3-4,7,14H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide?
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 241.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63673179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).