1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea

C18H15F6N3OS — CID 2803769

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(C=NNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F6N3OS/c1-2-28-15-5-3-11(4-6-15)10-25-27-16(29)26-14-8-12(17(19,20)21)7-13(9-14)18(22,23)24/h3-10H,2H2,1H3,(H2,26,27,29)
InChIKeyMEKIPJCVSPLZFX-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.44
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 2803769) has the molecular formula C18H15F6N3OS and a molecular weight of 435.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea
PubChem CID2803769
Molecular FormulaC18H15F6N3OS
Molecular Weight435.39 g/mol
Exact Mass435.08
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(C=NNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F6N3OS/c1-2-28-15-5-3-11(4-6-15)10-25-27-16(29)26-14-8-12(17(19,20)21)7-13(9-14)18(22,23)24/h3-10H,2H2,1H3,(H2,26,27,29)
InChIKeyMEKIPJCVSPLZFX-UHFFFAOYSA-N
XLogP5.44
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea (CID 2803769) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea is CCOc1ccc(C=NNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is MEKIPJCVSPLZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3OS/c1-2-28-15-5-3-11(4-6-15)10-25-27-16(29)26-14-8-12(17(19,20)21)7-13(9-14)18(22,23)24/h3-10H,2H2,1H3,(H2,26,27,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 435.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2803769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).