1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

C9H9F3N4O2S — CID 3878293

IUPAC1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N4O2S/c1-13-8(19)15-14-6-3-2-5(9(10,11)12)4-7(6)16(17)18/h2-4,14H,1H3,(H2,13,15,19)
InChIKeyCZAVUNHCKOWVNS-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.03
Rot. Bonds3

About 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 3878293) has the molecular formula C9H9F3N4O2S and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID3878293
Molecular FormulaC9H9F3N4O2S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC Name1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N4O2S/c1-13-8(19)15-14-6-3-2-5(9(10,11)12)4-7(6)16(17)18/h2-4,14H,1H3,(H2,13,15,19)
InChIKeyCZAVUNHCKOWVNS-UHFFFAOYSA-N
XLogP2.03
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.03
H-Bond Donors ≤ 53
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

[2-Nitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3838097
1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
1,1-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine
CID 2851486
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
CID 3970183
1-(3-Morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4001579
1-(2-Bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4571643
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
1-Methyl-3-[3-(trifluoromethyl)anilino]thiourea
CID 13521470
1-Methyl-3-[4-(trifluoromethyl)anilino]thiourea
CID 13521472
N-[2-nitro-4-(trifluoromethyl)anilino]nitramide
CID 21187038
4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide
CID 159691531

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 3878293) is 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is CNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is CZAVUNHCKOWVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S/c1-13-8(19)15-14-6-3-2-5(9(10,11)12)4-7(6)16(17)18/h2-4,14H,1H3,(H2,13,15,19).
What are the key properties of 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 294.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 3878293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).