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

C11H11F3N4O2S — CID 7941419

IUPAC1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CC1
InChIInChI=1S/C11H11F3N4O2S/c12-11(13,14)6-1-4-8(9(5-6)18(19)20)16-17-10(21)15-7-2-3-7/h1,4-5,7,16H,2-3H2,(H2,15,17,21)
InChIKeyMIKQWLVNVMJWCT-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.57
Rot. Bonds4

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

1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 7941419) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID7941419
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CC1
InChIInChI=1S/C11H11F3N4O2S/c12-11(13,14)6-1-4-8(9(5-6)18(19)20)16-17-10(21)15-7-2-3-7/h1,4-5,7,16H,2-3H2,(H2,15,17,21)
InChIKeyMIKQWLVNVMJWCT-UHFFFAOYSA-N
XLogP2.57
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 7941419) is 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is MIKQWLVNVMJWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c12-11(13,14)6-1-4-8(9(5-6)18(19)20)16-17-10(21)15-7-2-3-7/h1,4-5,7,16H,2-3H2,(H2,15,17,21).
What are the key properties of 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 320.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 7941419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).