5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide

C16H16BrFN2S — CID 114891745

IUPAC5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide
SMILESCC(Cc1ccc(F)cc1)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H16BrFN2S/c1-10(8-11-2-5-13(18)6-3-11)20-15-7-4-12(17)9-14(15)16(19)21/h2-7,9-10,20H,8H2,1H3,(H2,19,21)
InChIKeyVWUSWTNJFWHDOE-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.27
Rot. Bonds5

About 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide

5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide (PubChem CID 114891745) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide
PubChem CID114891745
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide
SMILESCC(Cc1ccc(F)cc1)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H16BrFN2S/c1-10(8-11-2-5-13(18)6-3-11)20-15-7-4-12(17)9-14(15)16(19)21/h2-7,9-10,20H,8H2,1H3,(H2,19,21)
InChIKeyVWUSWTNJFWHDOE-UHFFFAOYSA-N
XLogP4.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.27
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 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide (CID 114891745) is 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide is CC(Cc1ccc(F)cc1)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide?
The InChIKey is VWUSWTNJFWHDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-10(8-11-2-5-13(18)6-3-11)20-15-7-4-12(17)9-14(15)16(19)21/h2-7,9-10,20H,8H2,1H3,(H2,19,21).
What are the key properties of 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide?
5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide has a molecular weight of 367.29 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(4-fluorophenyl)propan-2-ylamino]benzenecarbothioamide is sourced from PubChem (CID 114891745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).