2,3-difluoro-4-(hexylamino)benzenecarbothioamide

C13H18F2N2S — CID 114017841

IUPAC2,3-difluoro-4-(hexylamino)benzenecarbothioamide
SMILESCCCCCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H18F2N2S/c1-2-3-4-5-8-17-10-7-6-9(13(16)18)11(14)12(10)15/h6-7,17H,2-5,8H2,1H3,(H2,16,18)
InChIKeyBBEPZFVOXOXPLF-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.59
Rot. Bonds7

About 2,3-difluoro-4-(hexylamino)benzenecarbothioamide

2,3-difluoro-4-(hexylamino)benzenecarbothioamide (PubChem CID 114017841) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 2,3-difluoro-4-(hexylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(hexylamino)benzenecarbothioamide
PubChem CID114017841
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name2,3-difluoro-4-(hexylamino)benzenecarbothioamide
SMILESCCCCCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H18F2N2S/c1-2-3-4-5-8-17-10-7-6-9(13(16)18)11(14)12(10)15/h6-7,17H,2-5,8H2,1H3,(H2,16,18)
InChIKeyBBEPZFVOXOXPLF-UHFFFAOYSA-N
XLogP3.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
CID 107935247
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide
CID 107934666

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(hexylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(hexylamino)benzenecarbothioamide (CID 114017841) is 2,3-difluoro-4-(hexylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(hexylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(hexylamino)benzenecarbothioamide is CCCCCCNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(hexylamino)benzenecarbothioamide?
The InChIKey is BBEPZFVOXOXPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-2-3-4-5-8-17-10-7-6-9(13(16)18)11(14)12(10)15/h6-7,17H,2-5,8H2,1H3,(H2,16,18).
What are the key properties of 2,3-difluoro-4-(hexylamino)benzenecarbothioamide?
2,3-difluoro-4-(hexylamino)benzenecarbothioamide has a molecular weight of 272.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(hexylamino)benzenecarbothioamide is sourced from PubChem (CID 114017841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).