N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide

C13H14BrFN2O2S — CID 65436760

IUPACN-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(Br)c(F)c2)CCOCC1
InChIInChI=1S/C13H14BrFN2O2S/c14-9-2-1-8(7-10(9)15)17-12(18)13(11(16)20)3-5-19-6-4-13/h1-2,7H,3-6H2,(H2,16,20)(H,17,18)
InChIKeyKOEAWRUZFBNTHB-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.61
Rot. Bonds3

About N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide

N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide (PubChem CID 65436760) has the molecular formula C13H14BrFN2O2S and a molecular weight of 361.24 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
PubChem CID65436760
Molecular FormulaC13H14BrFN2O2S
Molecular Weight361.24 g/mol
Exact Mass359.99
IUPAC NameN-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(Br)c(F)c2)CCOCC1
InChIInChI=1S/C13H14BrFN2O2S/c14-9-2-1-8(7-10(9)15)17-12(18)13(11(16)20)3-5-19-6-4-13/h1-2,7H,3-6H2,(H2,16,20)(H,17,18)
InChIKeyKOEAWRUZFBNTHB-UHFFFAOYSA-N
XLogP2.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.61
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

4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
CID 113280837
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
CID 62811831
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
CID 80590029
1-amino-N-(4-bromo-3-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119280057
1-amino-N-(4-bromo-3-fluorophenyl)cyclohexane-1-carboxamide
CID 65436937
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
N-[3-bromo-4-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 107336533
1-(aminomethyl)-N-(4-bromo-3-fluorophenyl)cycloheptane-1-carboxamide
CID 115444172
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 62539440
1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide (CID 65436760) is N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide is NC(=S)C1(C(=O)Nc2ccc(Br)c(F)c2)CCOCC1.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
The InChIKey is KOEAWRUZFBNTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2S/c14-9-2-1-8(7-10(9)15)17-12(18)13(11(16)20)3-5-19-6-4-13/h1-2,7H,3-6H2,(H2,16,20)(H,17,18).
What are the key properties of N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide?
N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide has a molecular weight of 361.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide is sourced from PubChem (CID 65436760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).