1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea

C11H13F3N4O2S — CID 7991807

IUPAC1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N4O2S/c1-6(2)15-10(21)17-16-8-4-3-7(11(12,13)14)5-9(8)18(19)20/h3-6,16H,1-2H3,(H2,15,17,21)
InChIKeyXDCWGZQPTYCETE-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.81
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea

1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea (PubChem CID 7991807) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea
PubChem CID7991807
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Name1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N4O2S/c1-6(2)15-10(21)17-16-8-4-3-7(11(12,13)14)5-9(8)18(19)20/h3-6,16H,1-2H3,(H2,15,17,21)
InChIKeyXDCWGZQPTYCETE-UHFFFAOYSA-N
XLogP2.81
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.81
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

1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
4-(4-Nitrobenzyl)-3-thiosemicarbazide
CID 10059583
1,1-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine
CID 2851486
1-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3878293
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
4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide
CID 159691531
1-Benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3991477
1-(3-Methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4014610

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea (CID 7991807) is 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea?
The InChIKey is XDCWGZQPTYCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c1-6(2)15-10(21)17-16-8-4-3-7(11(12,13)14)5-9(8)18(19)20/h3-6,16H,1-2H3,(H2,15,17,21).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea?
1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea has a molecular weight of 322.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7991807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).