1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea

C20H15ClF3N3O2S — CID 18871714

IUPAC1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-11-2-5-13(6-3-11)25-19(30)27-26-18(28)17-9-8-16(29-17)12-4-7-15(21)14(10-12)20(22,23)24/h2-10H,1H3,(H,26,28)(H2,25,27,30)
InChIKeyQLXOTKVULLORQX-UHFFFAOYSA-N
MW453.87 g/mol
LogP5.56
Rot. Bonds3

About 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea

1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 18871714) has the molecular formula C20H15ClF3N3O2S and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID18871714
Molecular FormulaC20H15ClF3N3O2S
Molecular Weight453.87 g/mol
Exact Mass453.05
IUPAC Name1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-11-2-5-13(6-3-11)25-19(30)27-26-18(28)17-9-8-16(29-17)12-4-7-15(21)14(10-12)20(22,23)24/h2-10H,1H3,(H,26,28)(H2,25,27,30)
InChIKeyQLXOTKVULLORQX-UHFFFAOYSA-N
XLogP5.56
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea (CID 18871714) is 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is QLXOTKVULLORQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2S/c1-11-2-5-13(6-3-11)25-19(30)27-26-18(28)17-9-8-16(29-17)12-4-7-15(21)14(10-12)20(22,23)24/h2-10H,1H3,(H,26,28)(H2,25,27,30).
What are the key properties of 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea?
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 453.87 g/mol, XLogP of 5.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 18871714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).