2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide

C15H19FN2S — CID 79520182

IUPAC2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NCC(C1CC1)C1CC1
InChIInChI=1S/C15H19FN2S/c16-12-2-1-3-13(14(12)15(17)19)18-8-11(9-4-5-9)10-6-7-10/h1-3,9-11,18H,4-8H2,(H2,17,19)
InChIKeySZYWLDGICODTQW-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.31
Rot. Bonds6

About 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide

2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide (PubChem CID 79520182) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide
PubChem CID79520182
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NCC(C1CC1)C1CC1
InChIInChI=1S/C15H19FN2S/c16-12-2-1-3-13(14(12)15(17)19)18-8-11(9-4-5-9)10-6-7-10/h1-3,9-11,18H,4-8H2,(H2,17,19)
InChIKeySZYWLDGICODTQW-UHFFFAOYSA-N
XLogP3.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioyl-3-fluorophenyl)-2-cyclopropylpropanamide
CID 83154703
2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107413430
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide
CID 64988037
2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 79513789
2-(2-amino-3-fluoroanilino)-1-cyclopropylethanol
CID 63295068
2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
CID 79513531
2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 106010326
2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412861

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide (CID 79520182) is 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1NCC(C1CC1)C1CC1.
What is the InChIKey of 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide?
The InChIKey is SZYWLDGICODTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2S/c16-12-2-1-3-13(14(12)15(17)19)18-8-11(9-4-5-9)10-6-7-10/h1-3,9-11,18H,4-8H2,(H2,17,19).
What are the key properties of 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide?
2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide has a molecular weight of 278.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79520182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).