1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea

C20H21F4N3O3S — CID 2955165

IUPAC1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21F4N3O3S/c1-3-12(2)13-4-6-14(7-5-13)25-19(31)26-15-8-16(27(28)29)10-17(9-15)30-11-20(23,24)18(21)22/h4-10,12,18H,3,11H2,1-2H3,(H2,25,26,31)
InChIKeyDMEZDPNDQLVFPU-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.20
Rot. Bonds9

About 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea

1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea (PubChem CID 2955165) has the molecular formula C20H21F4N3O3S and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
PubChem CID2955165
Molecular FormulaC20H21F4N3O3S
Molecular Weight459.47 g/mol
Exact Mass459.12
IUPAC Name1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21F4N3O3S/c1-3-12(2)13-4-6-14(7-5-13)25-19(31)26-15-8-16(27(28)29)10-17(9-15)30-11-20(23,24)18(21)22/h4-10,12,18H,3,11H2,1-2H3,(H2,25,26,31)
InChIKeyDMEZDPNDQLVFPU-UHFFFAOYSA-N
XLogP6.20
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.20
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea (CID 2955165) is 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea is CCC(C)c1ccc(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
The InChIKey is DMEZDPNDQLVFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3S/c1-3-12(2)13-4-6-14(7-5-13)25-19(31)26-15-8-16(27(28)29)10-17(9-15)30-11-20(23,24)18(21)22/h4-10,12,18H,3,11H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?
1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea has a molecular weight of 459.47 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea is sourced from PubChem (CID 2955165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).