1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea

C16H12Cl2F3N5O4S — CID 2803877

IUPAC1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3N5O4S/c17-10-2-1-9(7-11(10)18)24-15(31)23-4-3-22-14-12(25(27)28)5-8(16(19,20)21)6-13(14)26(29)30/h1-2,5-7,22H,3-4H2,(H2,23,24,31)
InChIKeyDLXYSQFVFWTTRL-UHFFFAOYSA-N
MW498.27 g/mol
LogP5.23
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea

1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea (PubChem CID 2803877) has the molecular formula C16H12Cl2F3N5O4S and a molecular weight of 498.27 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea
PubChem CID2803877
Molecular FormulaC16H12Cl2F3N5O4S
Molecular Weight498.27 g/mol
Exact Mass496.99
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3N5O4S/c17-10-2-1-9(7-11(10)18)24-15(31)23-4-3-22-14-12(25(27)28)5-8(16(19,20)21)6-13(14)26(29)30/h1-2,5-7,22H,3-4H2,(H2,23,24,31)
InChIKeyDLXYSQFVFWTTRL-UHFFFAOYSA-N
XLogP5.23
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.27
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea (CID 2803877) is 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
The InChIKey is DLXYSQFVFWTTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N5O4S/c17-10-2-1-9(7-11(10)18)24-15(31)23-4-3-22-14-12(25(27)28)5-8(16(19,20)21)6-13(14)26(29)30/h1-2,5-7,22H,3-4H2,(H2,23,24,31).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea has a molecular weight of 498.27 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]thiourea is sourced from PubChem (CID 2803877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).