1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea

C20H11Cl2F6N3OS — CID 22302593

IUPAC1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea
SMILESNC(=S)N(/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H11Cl2F6N3OS/c21-15-3-1-13(8-16(15)22)31(18(29)33)30-9-14-2-4-17(32-14)10-5-11(19(23,24)25)7-12(6-10)20(26,27)28/h1-9H,(H2,29,33)/b30-9+
InChIKeyPSPCKYOJUGWGHK-OOEWDAAOSA-N
MW526.29 g/mol
LogP7.38
Rot. Bonds4

About 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea

1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea (PubChem CID 22302593) has the molecular formula C20H11Cl2F6N3OS and a molecular weight of 526.29 g/mol. Its IUPAC name is 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea
PubChem CID22302593
Molecular FormulaC20H11Cl2F6N3OS
Molecular Weight526.29 g/mol
Exact Mass524.99
IUPAC Name1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea
SMILESNC(=S)N(/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H11Cl2F6N3OS/c21-15-3-1-13(8-16(15)22)31(18(29)33)30-9-14-2-4-17(32-14)10-5-11(19(23,24)25)7-12(6-10)20(26,27)28/h1-9H,(H2,29,33)/b30-9+
InChIKeyPSPCKYOJUGWGHK-OOEWDAAOSA-N
XLogP7.38
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.29
LogP ≤ 57.38
H-Bond Donors ≤ 51
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-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea (CID 22302593) is 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea is NC(=S)N(/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea?
The InChIKey is PSPCKYOJUGWGHK-OOEWDAAOSA-N. The full InChI is InChI=1S/C20H11Cl2F6N3OS/c21-15-3-1-13(8-16(15)22)31(18(29)33)30-9-14-2-4-17(32-14)10-5-11(19(23,24)25)7-12(6-10)20(26,27)28/h1-9H,(H2,29,33)/b30-9+.
What are the key properties of 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea?
1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea has a molecular weight of 526.29 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 22302593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).