2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide

C16H14BrFN2S — CID 107534973

IUPAC2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CC2c2ccccc2)c(F)c1Br
InChIInChI=1S/C16H14BrFN2S/c17-14-10(16(19)21)6-7-12(15(14)18)20-13-8-11(13)9-4-2-1-3-5-9/h1-7,11,13,20H,8H2,(H2,19,21)
InChIKeyYQWVPKLGAXENGT-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.19
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide (PubChem CID 107534973) has the molecular formula C16H14BrFN2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide
PubChem CID107534973
Molecular FormulaC16H14BrFN2S
Molecular Weight365.27 g/mol
Exact Mass364.00
IUPAC Name2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CC2c2ccccc2)c(F)c1Br
InChIInChI=1S/C16H14BrFN2S/c17-14-10(16(19)21)6-7-12(15(14)18)20-13-8-11(13)9-4-2-1-3-5-9/h1-7,11,13,20H,8H2,(H2,19,21)
InChIKeyYQWVPKLGAXENGT-UHFFFAOYSA-N
XLogP4.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide (CID 107534973) is 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide is NC(=S)c1ccc(NC2CC2c2ccccc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide?
The InChIKey is YQWVPKLGAXENGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2S/c17-14-10(16(19)21)6-7-12(15(14)18)20-13-8-11(13)9-4-2-1-3-5-9/h1-7,11,13,20H,8H2,(H2,19,21).
What are the key properties of 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide has a molecular weight of 365.27 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107534973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).