1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea

C11H11F3N4O2S — CID 4679056

IUPAC1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N4O2S/c1-2-5-15-10(21)17-16-8-4-3-7(11(12,13)14)6-9(8)18(19)20/h2-4,6,16H,1,5H2,(H2,15,17,21)
InChIKeyQXHGPSGQXAFOCC-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.59
Rot. Bonds5

About 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea

1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea (PubChem CID 4679056) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
PubChem CID4679056
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N4O2S/c1-2-5-15-10(21)17-16-8-4-3-7(11(12,13)14)6-9(8)18(19)20/h2-4,6,16H,1,5H2,(H2,15,17,21)
InChIKeyQXHGPSGQXAFOCC-UHFFFAOYSA-N
XLogP2.59
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea (CID 4679056) is 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea is C=CCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea?
The InChIKey is QXHGPSGQXAFOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c1-2-5-15-10(21)17-16-8-4-3-7(11(12,13)14)6-9(8)18(19)20/h2-4,6,16H,1,5H2,(H2,15,17,21).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea?
1-[2-nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea has a molecular weight of 320.30 g/mol, XLogP of 2.59, 5 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-prop-2-enylthiourea is sourced from PubChem (CID 4679056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).