1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C13H9BrF3N3O2S — CID 1296071

IUPAC1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)o1
InChIInChI=1S/C13H9BrF3N3O2S/c14-10-6-5-9(22-10)11(21)19-20-12(23)18-8-4-2-1-3-7(8)13(15,16)17/h1-6H,(H,19,21)(H2,18,20,23)
InChIKeyJAONDRLVXYANCJ-UHFFFAOYSA-N
MW408.20 g/mol
LogP3.69
Rot. Bonds2

About 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 1296071) has the molecular formula C13H9BrF3N3O2S and a molecular weight of 408.20 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID1296071
Molecular FormulaC13H9BrF3N3O2S
Molecular Weight408.20 g/mol
Exact Mass406.96
IUPAC Name1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)o1
InChIInChI=1S/C13H9BrF3N3O2S/c14-10-6-5-9(22-10)11(21)19-20-12(23)18-8-4-2-1-3-7(8)13(15,16)17/h1-6H,(H,19,21)(H2,18,20,23)
InChIKeyJAONDRLVXYANCJ-UHFFFAOYSA-N
XLogP3.69
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Furoyl)-N-phenylhydrazinecarbothioamide
CID 736799
2-(2-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843888
1-(2,4-Difluorophenyl)-3-(furan-2-carbonylamino)thiourea
CID 978078
5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 2234382
1-[[2-Furanyl(oxo)methyl]amino]-3-(3-methylphenyl)thiourea
CID 844572
1-[[(5-Bromo-2-furanyl)-oxomethyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 998878
N-benzyl-2-(5-bromo-2-furoyl)hydrazinecarbothioamide
CID 999669
2-(5-bromo-2-furoyl)-N-(3-methylphenyl)hydrazinecarbothioamide
CID 1001235
2-furyl-N-({[(4-methylphenyl)amino]thioxomethyl}amino)carboxamide
CID 703423
N-(2,5-dimethylphenyl)-2-(2-furoyl)hydrazinecarbothioamide
CID 843862
5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 895560
5-bromo-N-[(2,4-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1014955

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 1296071) is 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)o1.
What is the InChIKey of 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JAONDRLVXYANCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O2S/c14-10-6-5-9(22-10)11(21)19-20-12(23)18-8-4-2-1-3-7(8)13(15,16)17/h1-6H,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 408.20 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 1296071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).