1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C15H12F3N3O2S — CID 1297073

IUPAC1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(NC(=S)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O2S/c1-9-11(7-4-8-13(9)21(22)23)19-14(24)20-12-6-3-2-5-10(12)15(16,17)18/h2-8H,1H3,(H2,19,20,24)
InChIKeySNUZTWREULEGHD-UHFFFAOYSA-N
MW355.34 g/mol
LogP4.73
Rot. Bonds3

About 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 1297073) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID1297073
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(NC(=S)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O2S/c1-9-11(7-4-8-13(9)21(22)23)19-14(24)20-12-6-3-2-5-10(12)15(16,17)18/h2-8H,1H3,(H2,19,20,24)
InChIKeySNUZTWREULEGHD-UHFFFAOYSA-N
XLogP4.73
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)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

(2-methyl-3-nitrophenyl)urea
CID 22416531
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 17255314
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
2,2,3,3-tetrafluoro-N-(2-methyl-3-nitrophenyl)propanamide
CID 103731946
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 1297073) is 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1c(NC(=S)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is SNUZTWREULEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-9-11(7-4-8-13(9)21(22)23)19-14(24)20-12-6-3-2-5-10(12)15(16,17)18/h2-8H,1H3,(H2,19,20,24).
What are the key properties of 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 355.34 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 1297073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).