2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide

C12H18FN3S — CID 55234302

IUPAC2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
SMILESCN(C)CCCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H18FN3S/c1-16(2)7-3-6-15-11-5-4-9(13)8-10(11)12(14)17/h4-5,8,15H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeyLJRJITWDVMJACX-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.82
Rot. Bonds6

About 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide

2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide (PubChem CID 55234302) has the molecular formula C12H18FN3S and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
PubChem CID55234302
Molecular FormulaC12H18FN3S
Molecular Weight255.36 g/mol
Exact Mass255.12
IUPAC Name2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
SMILESCN(C)CCCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H18FN3S/c1-16(2)7-3-6-15-11-5-4-9(13)8-10(11)12(14)17/h4-5,8,15H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeyLJRJITWDVMJACX-UHFFFAOYSA-N
XLogP1.82
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
N-(4-fluoro-2-methoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525122
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
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide
CID 63675070

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide (CID 55234302) is 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide is CN(C)CCCNc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is LJRJITWDVMJACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3S/c1-16(2)7-3-6-15-11-5-4-9(13)8-10(11)12(14)17/h4-5,8,15H,3,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide?
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 255.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 55234302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).