1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea

C21H15ClF3N3O2S2 — CID 2818599

IUPAC1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H15ClF3N3O2S2/c1-12-6-8-15(14(22)10-12)26-20(31)27-16-4-2-3-5-18(16)32-19-9-7-13(21(23,24)25)11-17(19)28(29)30/h2-11H,1H3,(H2,26,27,31)
InChIKeyBSJATHQDVUUVME-UHFFFAOYSA-N
MW497.95 g/mol
LogP7.54
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea (PubChem CID 2818599) has the molecular formula C21H15ClF3N3O2S2 and a molecular weight of 497.95 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
PubChem CID2818599
Molecular FormulaC21H15ClF3N3O2S2
Molecular Weight497.95 g/mol
Exact Mass497.02
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H15ClF3N3O2S2/c1-12-6-8-15(14(22)10-12)26-20(31)27-16-4-2-3-5-18(16)32-19-9-7-13(21(23,24)25)11-17(19)28(29)30/h2-11H,1H3,(H2,26,27,31)
InChIKeyBSJATHQDVUUVME-UHFFFAOYSA-N
XLogP7.54
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.95
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea (CID 2818599) is 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea is Cc1ccc(NC(=S)Nc2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea?
The InChIKey is BSJATHQDVUUVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2S2/c1-12-6-8-15(14(22)10-12)26-20(31)27-16-4-2-3-5-18(16)32-19-9-7-13(21(23,24)25)11-17(19)28(29)30/h2-11H,1H3,(H2,26,27,31).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea?
1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea has a molecular weight of 497.95 g/mol, XLogP of 7.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea is sourced from PubChem (CID 2818599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).