1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea

C17H16F3N3O5S — CID 19678231

IUPAC1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C17H16F3N3O5S/c1-26-12-3-4-14(15(8-12)27-2)22-16(29)21-10-5-11(23(24)25)7-13(6-10)28-9-17(18,19)20/h3-8H,9H2,1-2H3,(H2,21,22,29)
InChIKeyVDUDIGRKOZKEFK-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.36
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea (PubChem CID 19678231) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
PubChem CID19678231
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C17H16F3N3O5S/c1-26-12-3-4-14(15(8-12)27-2)22-16(29)21-10-5-11(23(24)25)7-13(6-10)28-9-17(18,19)20/h3-8H,9H2,1-2H3,(H2,21,22,29)
InChIKeyVDUDIGRKOZKEFK-UHFFFAOYSA-N
XLogP4.36
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678327
1-(2,5-dichlorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678219
1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678240
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678216
1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19678332
1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678321
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678276
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea (CID 19678231) is 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea is COc1ccc(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The InChIKey is VDUDIGRKOZKEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c1-26-12-3-4-14(15(8-12)27-2)22-16(29)21-10-5-11(23(24)25)7-13(6-10)28-9-17(18,19)20/h3-8H,9H2,1-2H3,(H2,21,22,29).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea has a molecular weight of 431.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea is sourced from PubChem (CID 19678231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).