2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide

C15H17FN2OS — CID 115368107

IUPAC2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
SMILESCC(CCc1ccco1)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C15H17FN2OS/c1-10(4-6-12-3-2-8-19-12)18-11-5-7-13(15(17)20)14(16)9-11/h2-3,5,7-10,18H,4,6H2,1H3,(H2,17,20)
InChIKeyKFMAXGGKLUFAIZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.49
Rot. Bonds6

About 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide

2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide (PubChem CID 115368107) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
PubChem CID115368107
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
SMILESCC(CCc1ccco1)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C15H17FN2OS/c1-10(4-6-12-3-2-8-19-12)18-11-5-7-13(15(17)20)14(16)9-11/h2-3,5,7-10,18H,4,6H2,1H3,(H2,17,20)
InChIKeyKFMAXGGKLUFAIZ-UHFFFAOYSA-N
XLogP3.49
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.49
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-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 107277559
3-fluoro-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43478969
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
[3-[4-(furan-2-yl)butan-2-ylamino]phenyl]methanol
CID 43715225
5-[4-(furan-2-yl)butan-2-ylamino]-2-methoxyphenol
CID 43743871
3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 82804835
2-fluoro-N-[4-(furan-2-yl)butan-2-yl]-4-methylbenzamide
CID 79769993
1-[4-[4-(furan-2-yl)butan-2-ylamino]phenyl]ethanone
CID 115576850
3-ethoxy-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43729965
N-[4-(furan-2-yl)butan-2-yl]-4-propylaniline
CID 43478896

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide (CID 115368107) is 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide is CC(CCc1ccco1)Nc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
The InChIKey is KFMAXGGKLUFAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c1-10(4-6-12-3-2-8-19-12)18-11-5-7-13(15(17)20)14(16)9-11/h2-3,5,7-10,18H,4,6H2,1H3,(H2,17,20).
What are the key properties of 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide is sourced from PubChem (CID 115368107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).