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

C19H14F3N3O2S — CID 18871683

IUPAC1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)13-6-4-5-12(11-13)15-9-10-16(27-15)17(26)24-25-18(28)23-14-7-2-1-3-8-14/h1-11H,(H,24,26)(H2,23,25,28)
InChIKeyPKCMAXCLANDJMW-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.60
Rot. Bonds3

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

1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea (PubChem CID 18871683) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
PubChem CID18871683
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)13-6-4-5-12(11-13)15-9-10-16(27-15)17(26)24-25-18(28)23-14-7-2-1-3-8-14/h1-11H,(H,24,26)(H2,23,25,28)
InChIKeyPKCMAXCLANDJMW-UHFFFAOYSA-N
XLogP4.60
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.60
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

1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
CID 18871693
1-(2-methoxyphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
CID 18871805
N'-(3,3-dimethylbutanoyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 86888462
N-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1289408
N-(3,5-dimethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 9096716
N-[4-(dimethylcarbamoyl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 29428114
N-(3-sulfamoylphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 4789221
N-[4-(diethylamino)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 5262527
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea
CID 18871714
N'-[2-(2-fluorophenoxy)acetyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 26847933
1-[[5-(3-chlorophenyl)furan-2-carbonyl]amino]-3-(4-methoxyphenyl)thiourea
CID 18871792
methyl 2-[3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]phenyl]acetate
CID 59654678

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea (CID 18871683) is 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea is O=C(NNC(=S)Nc1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
The InChIKey is PKCMAXCLANDJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c20-19(21,22)13-6-4-5-12(11-13)15-9-10-16(27-15)17(26)24-25-18(28)23-14-7-2-1-3-8-14/h1-11H,(H,24,26)(H2,23,25,28).
What are the key properties of 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea has a molecular weight of 405.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 18871683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).