N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide

C19H13BrF3N3O2S — CID 141024677

IUPACN-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(C(F)(F)F)c(Br)c2)cc1)c1ccco1
InChIInChI=1S/C19H13BrF3N3O2S/c20-15-10-13(7-8-14(15)19(21,22)23)26-18(29)25-12-5-3-11(4-6-12)24-17(27)16-2-1-9-28-16/h1-10H,(H,24,27)(H2,25,26,29)
InChIKeyIBKGSIZDTYEQQZ-UHFFFAOYSA-N
MW484.30 g/mol
LogP6.12
Rot. Bonds4

About N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 141024677) has the molecular formula C19H13BrF3N3O2S and a molecular weight of 484.30 g/mol. Its IUPAC name is N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID141024677
Molecular FormulaC19H13BrF3N3O2S
Molecular Weight484.30 g/mol
Exact Mass482.99
IUPAC NameN-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(C(F)(F)F)c(Br)c2)cc1)c1ccco1
InChIInChI=1S/C19H13BrF3N3O2S/c20-15-10-13(7-8-14(15)19(21,22)23)26-18(29)25-12-5-3-11(4-6-12)24-17(27)16-2-1-9-28-16/h1-10H,(H,24,27)(H2,25,26,29)
InChIKeyIBKGSIZDTYEQQZ-UHFFFAOYSA-N
XLogP6.12
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 8919733
N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53488888
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 65483387
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-(3-bromo-4-hydroxyphenyl)furan-2-carboxamide
CID 5090166
N-[4-[(4-amino-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57105287
N-[4-[[2-(4-bromophenyl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062040
2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid
CID 141023436
N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55501031
N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57305477
N-[4-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 46421870
N-[4-[(2-fluoro-5-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53364827

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 141024677) is N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide is O=C(Nc1ccc(NC(=S)Nc2ccc(C(F)(F)F)c(Br)c2)cc1)c1ccco1.
What is the InChIKey of N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is IBKGSIZDTYEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O2S/c20-15-10-13(7-8-14(15)19(21,22)23)26-18(29)25-12-5-3-11(4-6-12)24-17(27)16-2-1-9-28-16/h1-10H,(H,24,27)(H2,25,26,29).
What are the key properties of N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 484.30 g/mol, XLogP of 6.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 141024677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).