[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea

C9H8F3N3O3S — CID 169359005

IUPAC[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
SMILESCc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1NC(N)=S
InChIInChI=1S/C9H8F3N3O3S/c1-4-2-5(18-9(10,11)12)3-6(15(16)17)7(4)14-8(13)19/h2-3H,1H3,(H3,13,14,19)
InChIKeyMOHSQAZFBIHHTM-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.46
Rot. Bonds3

About [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea

[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 169359005) has the molecular formula C9H8F3N3O3S and a molecular weight of 295.24 g/mol. Its IUPAC name is [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
PubChem CID169359005
Molecular FormulaC9H8F3N3O3S
Molecular Weight295.24 g/mol
Exact Mass295.02
IUPAC Name[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
SMILESCc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1NC(N)=S
InChIInChI=1S/C9H8F3N3O3S/c1-4-2-5(18-9(10,11)12)3-6(15(16)17)7(4)14-8(13)19/h2-3H,1H3,(H3,13,14,19)
InChIKeyMOHSQAZFBIHHTM-UHFFFAOYSA-N
XLogP2.46
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4-fluoro-2-methyl-6-nitrophenyl)thiourea
CID 169356144
(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169360068
[3-methyl-5-(trifluoromethoxy)phenyl]thiourea
CID 169357163
methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate
CID 171238210
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
(2R)-2-amino-2-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]ethanol
CID 66515768
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969230
[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
CID 169357413
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987
(2-bromo-4-chloro-6-nitrophenyl)thiourea
CID 169356003

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea (CID 169359005) is [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea is Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1NC(N)=S.
What is the InChIKey of [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is MOHSQAZFBIHHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3S/c1-4-2-5(18-9(10,11)12)3-6(15(16)17)7(4)14-8(13)19/h2-3H,1H3,(H3,13,14,19).
What are the key properties of [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea?
[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 295.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 169359005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).