N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide

C13H13BrClFN2O2S — CID 107612202

IUPACN-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
SMILESNC(=S)C1(C(=O)Nc2c(Cl)cc(F)cc2Br)CCOCC1
InChIInChI=1S/C13H13BrClFN2O2S/c14-8-5-7(16)6-9(15)10(8)18-12(19)13(11(17)21)1-3-20-4-2-13/h5-6H,1-4H2,(H2,17,21)(H,18,19)
InChIKeyFQEDNWKTLUGJPD-UHFFFAOYSA-N
MW395.68 g/mol
LogP3.26
Rot. Bonds3

About N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide

N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide (PubChem CID 107612202) has the molecular formula C13H13BrClFN2O2S and a molecular weight of 395.68 g/mol. Its IUPAC name is N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
PubChem CID107612202
Molecular FormulaC13H13BrClFN2O2S
Molecular Weight395.68 g/mol
Exact Mass393.96
IUPAC NameN-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
SMILESNC(=S)C1(C(=O)Nc2c(Cl)cc(F)cc2Br)CCOCC1
InChIInChI=1S/C13H13BrClFN2O2S/c14-8-5-7(16)6-9(15)10(8)18-12(19)13(11(17)21)1-3-20-4-2-13/h5-6H,1-4H2,(H2,17,21)(H,18,19)
InChIKeyFQEDNWKTLUGJPD-UHFFFAOYSA-N
XLogP3.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 53.26
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

N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 65436760
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
CID 62811831
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide
CID 66255526
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 62539440
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986
2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-2-methylpropanamide
CID 107611878
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
The IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide (CID 107612202) is N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide.
What is the SMILES notation for N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
The canonical SMILES for N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide is NC(=S)C1(C(=O)Nc2c(Cl)cc(F)cc2Br)CCOCC1.
What is the InChIKey of N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
The InChIKey is FQEDNWKTLUGJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN2O2S/c14-8-5-7(16)6-9(15)10(8)18-12(19)13(11(17)21)1-3-20-4-2-13/h5-6H,1-4H2,(H2,17,21)(H,18,19).
What are the key properties of N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide has a molecular weight of 395.68 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide is sourced from PubChem (CID 107612202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).