2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide

C15H24FN3S — CID 63675070

IUPAC2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide
SMILESCC(C)CC(CN(C)C)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H24FN3S/c1-10(2)7-12(9-19(3)4)18-14-6-5-11(16)8-13(14)15(17)20/h5-6,8,10,12,18H,7,9H2,1-4H3,(H2,17,20)
InChIKeyFLXUPXJBHJKXAZ-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.85
Rot. Bonds7

About 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide

2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide (PubChem CID 63675070) has the molecular formula C15H24FN3S and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide
PubChem CID63675070
Molecular FormulaC15H24FN3S
Molecular Weight297.44 g/mol
Exact Mass297.17
IUPAC Name2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide
SMILESCC(C)CC(CN(C)C)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H24FN3S/c1-10(2)7-12(9-19(3)4)18-14-6-5-11(16)8-13(14)15(17)20/h5-6,8,10,12,18H,7,9H2,1-4H3,(H2,17,20)
InChIKeyFLXUPXJBHJKXAZ-UHFFFAOYSA-N
XLogP2.85
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.85
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

3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-4-carbothioamide
CID 114288338
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-methylbenzoic acid
CID 62516224
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-2-carbothioamide
CID 62926794
5-bromo-2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]benzoic acid
CID 114895528
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673035
2-N-[4-bromo-2-(trifluoromethyl)phenyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65483418
4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
CID 116735685
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide (CID 63675070) is 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide is CC(C)CC(CN(C)C)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide?
The InChIKey is FLXUPXJBHJKXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3S/c1-10(2)7-12(9-19(3)4)18-14-6-5-11(16)8-13(14)15(17)20/h5-6,8,10,12,18H,7,9H2,1-4H3,(H2,17,20).
What are the key properties of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide?
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide has a molecular weight of 297.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63675070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).