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

C17H14F3N3O4S — CID 19678240

IUPAC1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14F3N3O4S/c1-10(24)11-3-2-4-12(5-11)21-16(28)22-13-6-14(23(25)26)8-15(7-13)27-9-17(18,19)20/h2-8H,9H2,1H3,(H2,21,22,28)
InChIKeyJDRPHOPURQQFCQ-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.55
Rot. Bonds6

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

1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea (PubChem CID 19678240) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
PubChem CID19678240
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14F3N3O4S/c1-10(24)11-3-2-4-12(5-11)21-16(28)22-13-6-14(23(25)26)8-15(7-13)27-9-17(18,19)20/h2-8H,9H2,1H3,(H2,21,22,28)
InChIKeyJDRPHOPURQQFCQ-UHFFFAOYSA-N
XLogP4.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678216
1-(2,5-dichlorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678219
1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678231
1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19678332
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247
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-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678321
1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678327
N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
CID 2910312
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
methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678377

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea (CID 19678240) is 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea is CC(=O)c1cccc(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The InChIKey is JDRPHOPURQQFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-10(24)11-3-2-4-12(5-11)21-16(28)22-13-6-14(23(25)26)8-15(7-13)27-9-17(18,19)20/h2-8H,9H2,1H3,(H2,21,22,28).
What are the key properties of 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea has a molecular weight of 413.38 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea is sourced from PubChem (CID 19678240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).