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

C15H17BrN2OS — CID 82804835

IUPAC3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
SMILESCC(CCc1ccco1)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H17BrN2OS/c1-10(4-6-12-3-2-8-19-12)18-14-7-5-11(15(17)20)9-13(14)16/h2-3,5,7-10,18H,4,6H2,1H3,(H2,17,20)
InChIKeyKJTXGLUHMILZML-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.11
Rot. Bonds6

About 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide

3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide (PubChem CID 82804835) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
PubChem CID82804835
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
SMILESCC(CCc1ccco1)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H17BrN2OS/c1-10(4-6-12-3-2-8-19-12)18-14-7-5-11(15(17)20)9-13(14)16/h2-3,5,7-10,18H,4,6H2,1H3,(H2,17,20)
InChIKeyKJTXGLUHMILZML-UHFFFAOYSA-N
XLogP4.11
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.11
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-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
2-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 107277559
4-bromo-2,3-dichloro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107787692
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 82804851
2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 115368107
3-bromo-4-chloro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 107999462
2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
CID 104815065
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
[2-[4-(furan-2-yl)butan-2-ylamino]phenyl]methanol
CID 43743342
3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide
CID 55181413

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide (CID 82804835) is 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide is CC(CCc1ccco1)Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
The InChIKey is KJTXGLUHMILZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-10(4-6-12-3-2-8-19-12)18-14-7-5-11(15(17)20)9-13(14)16/h2-3,5,7-10,18H,4,6H2,1H3,(H2,17,20).
What are the key properties of 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide?
3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide has a molecular weight of 353.29 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide is sourced from PubChem (CID 82804835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).