1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea

C15H13F4N3O2S — CID 87651925

IUPAC1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
SMILESNC(=S)N(CCO)N=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H13F4N3O2S/c16-12-3-1-9(7-11(12)15(17,18)19)13-4-2-10(24-13)8-21-22(5-6-23)14(20)25/h1-4,7-8,23H,5-6H2,(H2,20,25)
InChIKeyTUCGTDFLCKBAKJ-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.98
Rot. Bonds5

About 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea

1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea (PubChem CID 87651925) has the molecular formula C15H13F4N3O2S and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
PubChem CID87651925
Molecular FormulaC15H13F4N3O2S
Molecular Weight375.35 g/mol
Exact Mass375.07
IUPAC Name1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
SMILESNC(=S)N(CCO)N=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H13F4N3O2S/c16-12-3-1-9(7-11(12)15(17,18)19)13-4-2-10(24-13)8-21-22(5-6-23)14(20)25/h1-4,7-8,23H,5-6H2,(H2,20,25)
InChIKeyTUCGTDFLCKBAKJ-UHFFFAOYSA-N
XLogP2.98
TPSA74.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87653700
1-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87653724
[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methanol
CID 61228246
1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 76572681
3-amino-3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 170875053
2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid
CID 67022207
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea
CID 87674944
1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea
CID 87672584
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea
CID 87651899
1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea
CID 87651266
1-[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]-N-methylmethanamine
CID 61229603
1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea
CID 22302593

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea (CID 87651925) is 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea is NC(=S)N(CCO)N=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1.
What is the InChIKey of 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
The InChIKey is TUCGTDFLCKBAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O2S/c16-12-3-1-9(7-11(12)15(17,18)19)13-4-2-10(24-13)8-21-22(5-6-23)14(20)25/h1-4,7-8,23H,5-6H2,(H2,20,25).
What are the key properties of 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea has a molecular weight of 375.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 87651925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).