N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

C13H13BrF2N2OS — CID 107612177

IUPACN-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cc(F)c(Br)cc2F)(C(N)=S)C1
InChIInChI=1S/C13H13BrF2N2OS/c1-6-4-13(5-6,11(17)20)12(19)18-10-3-8(15)7(14)2-9(10)16/h2-3,6H,4-5H2,1H3,(H2,17,20)(H,18,19)
InChIKeyXTGBVYPVGMKBFE-UHFFFAOYSA-N
MW363.23 g/mol
LogP3.37
Rot. Bonds3

About N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (PubChem CID 107612177) has the molecular formula C13H13BrF2N2OS and a molecular weight of 363.23 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
PubChem CID107612177
Molecular FormulaC13H13BrF2N2OS
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cc(F)c(Br)cc2F)(C(N)=S)C1
InChIInChI=1S/C13H13BrF2N2OS/c1-6-4-13(5-6,11(17)20)12(19)18-10-3-8(15)7(14)2-9(10)16/h2-3,6H,4-5H2,1H3,(H2,17,20)(H,18,19)
InChIKeyXTGBVYPVGMKBFE-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (CID 107612177) is N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2cc(F)c(Br)cc2F)(C(N)=S)C1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The InChIKey is XTGBVYPVGMKBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2OS/c1-6-4-13(5-6,11(17)20)12(19)18-10-3-8(15)7(14)2-9(10)16/h2-3,6H,4-5H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide has a molecular weight of 363.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 107612177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).