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

C18H17F4N3O5S — CID 19678327

IUPAC1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17F4N3O5S/c1-28-12-3-4-15(29-2)14(8-12)24-17(31)23-10-5-11(25(26)27)7-13(6-10)30-9-18(21,22)16(19)20/h3-8,16H,9H2,1-2H3,(H2,23,24,31)
InChIKeyRMOROXGOOGHYIG-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.70
Rot. Bonds9

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

1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea (PubChem CID 19678327) has the molecular formula C18H17F4N3O5S and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
PubChem CID19678327
Molecular FormulaC18H17F4N3O5S
Molecular Weight463.41 g/mol
Exact Mass463.08
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17F4N3O5S/c1-28-12-3-4-15(29-2)14(8-12)24-17(31)23-10-5-11(25(26)27)7-13(6-10)30-9-18(21,22)16(19)20/h3-8,16H,9H2,1-2H3,(H2,23,24,31)
InChIKeyRMOROXGOOGHYIG-UHFFFAOYSA-N
XLogP4.70
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.70
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678231
1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678321
1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19678332
1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678377
1-(2,5-dichlorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678219
2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 19579663
methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678371
1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678240
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678216
2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile
CID 168541403

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea (CID 19678327) is 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea is COc1ccc(OC)c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
The InChIKey is RMOROXGOOGHYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O5S/c1-28-12-3-4-15(29-2)14(8-12)24-17(31)23-10-5-11(25(26)27)7-13(6-10)30-9-18(21,22)16(19)20/h3-8,16H,9H2,1-2H3,(H2,23,24,31).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea has a molecular weight of 463.41 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea is sourced from PubChem (CID 19678327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).