N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide

C12H10BrF3N2O2S — CID 103193433

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O2S/c13-6-1-2-7(8(5-6)20-12(14,15)16)18-10(19)11(3-4-11)9(17)21/h1-2,5H,3-4H2,(H2,17,21)(H,18,19)
InChIKeyIRUYOHRTGLRUKA-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.35
Rot. Bonds4

About N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide

N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide (PubChem CID 103193433) has the molecular formula C12H10BrF3N2O2S and a molecular weight of 383.19 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
PubChem CID103193433
Molecular FormulaC12H10BrF3N2O2S
Molecular Weight383.19 g/mol
Exact Mass381.96
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O2S/c13-6-1-2-7(8(5-6)20-12(14,15)16)18-10(19)11(3-4-11)9(17)21/h1-2,5H,3-4H2,(H2,17,21)(H,18,19)
InChIKeyIRUYOHRTGLRUKA-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide (CID 103193433) is N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide is NC(=S)C1(C(=O)Nc2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide?
The InChIKey is IRUYOHRTGLRUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2S/c13-6-1-2-7(8(5-6)20-12(14,15)16)18-10(19)11(3-4-11)9(17)21/h1-2,5H,3-4H2,(H2,17,21)(H,18,19).
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide?
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide has a molecular weight of 383.19 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide is sourced from PubChem (CID 103193433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).