O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate

C20H14BrFN2O2S — CID 4273955

IUPACO-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate
SMILESO=C(Nc1ccc(F)cc1)c1cccc(OC(=S)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H14BrFN2O2S/c21-14-4-2-5-17(12-14)24-20(27)26-18-6-1-3-13(11-18)19(25)23-16-9-7-15(22)8-10-16/h1-12H,(H,23,25)(H,24,27)
InChIKeyNYHMZJXPTDSBCO-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.62
Rot. Bonds4

About O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate

O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate (PubChem CID 4273955) has the molecular formula C20H14BrFN2O2S and a molecular weight of 445.31 g/mol. Its IUPAC name is O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate
PubChem CID4273955
Molecular FormulaC20H14BrFN2O2S
Molecular Weight445.31 g/mol
Exact Mass443.99
IUPAC NameO-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate
SMILESO=C(Nc1ccc(F)cc1)c1cccc(OC(=S)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H14BrFN2O2S/c21-14-4-2-5-17(12-14)24-20(27)26-18-6-1-3-13(11-18)19(25)23-16-9-7-15(22)8-10-16/h1-12H,(H,23,25)(H,24,27)
InChIKeyNYHMZJXPTDSBCO-UHFFFAOYSA-N
XLogP5.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.62
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

O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate
CID 1243935
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26158861
1-N-(4-fluorophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057463
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 1243978
N'-(3-bromophenyl)-N-(4-fluorophenyl)oxamide
CID 108512623
3-(carbamoylamino)-N-(4-fluorophenyl)benzamide
CID 8744972
N-(3-bromophenyl)-3,5-difluorobenzamide
CID 3660841
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
[3-[(4-fluorobenzoyl)amino]phenyl] 4-fluorobenzoate
CID 3409068
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
2-[3-[(4-fluorophenyl)carbamoyl]phenoxy]acetic acid
CID 28762936

Frequently Asked Questions

What is the IUPAC name of O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate?
The IUPAC name of O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate (CID 4273955) is O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate.
What is the SMILES notation for O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate?
The canonical SMILES for O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate is O=C(Nc1ccc(F)cc1)c1cccc(OC(=S)Nc2cccc(Br)c2)c1.
What is the InChIKey of O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate?
The InChIKey is NYHMZJXPTDSBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O2S/c21-14-4-2-5-17(12-14)24-20(27)26-18-6-1-3-13(11-18)19(25)23-16-9-7-15(22)8-10-16/h1-12H,(H,23,25)(H,24,27).
What are the key properties of O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate?
O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate has a molecular weight of 445.31 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate is sourced from PubChem (CID 4273955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).