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

C20H16F3N3O2S — CID 18871693

IUPAC1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H16F3N3O2S/c1-12-5-2-3-8-15(12)24-19(29)26-25-18(27)17-10-9-16(28-17)13-6-4-7-14(11-13)20(21,22)23/h2-11H,1H3,(H,25,27)(H2,24,26,29)
InChIKeyMZYHKRSAXSIASC-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.91
Rot. Bonds3

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

1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea (PubChem CID 18871693) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
PubChem CID18871693
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H16F3N3O2S/c1-12-5-2-3-8-15(12)24-19(29)26-25-18(27)17-10-9-16(28-17)13-6-4-7-14(11-13)20(21,22)23/h2-11H,1H3,(H,25,27)(H2,24,26,29)
InChIKeyMZYHKRSAXSIASC-UHFFFAOYSA-N
XLogP4.91
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.91
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-methoxyphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
CID 18871805
1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
CID 18871683
N'-(3,3-dimethylbutanoyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 86888462
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26713686
N-(3,5-dimethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 9096716
N-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1289408
N'-[2-(2-fluorophenoxy)acetyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 26847933
N-(2-chloro-4,5-dimethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18225514
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 2490363
1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 18871754
N-(3-methoxypropyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 9120331
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea (CID 18871693) is 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea is Cc1ccccc1NC(=S)NNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
The InChIKey is MZYHKRSAXSIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-12-5-2-3-8-15(12)24-19(29)26-25-18(27)17-10-9-16(28-17)13-6-4-7-14(11-13)20(21,22)23/h2-11H,1H3,(H,25,27)(H2,24,26,29).
What are the key properties of 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea?
1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea has a molecular weight of 419.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 18871693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).