1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea

C16H15ClF3N3O2S — CID 87672584

IUPAC1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea
SMILESCOCCN(N=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(N)=S
InChIInChI=1S/C16H15ClF3N3O2S/c1-24-7-6-23(15(21)26)22-9-11-3-5-14(25-11)12-8-10(16(18,19)20)2-4-13(12)17/h2-5,8-9H,6-7H2,1H3,(H2,21,26)
InChIKeyBBDMKFDKVZDIRF-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.14
Rot. Bonds6

About 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea

1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea (PubChem CID 87672584) has the molecular formula C16H15ClF3N3O2S and a molecular weight of 405.83 g/mol. Its IUPAC name is 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea
PubChem CID87672584
Molecular FormulaC16H15ClF3N3O2S
Molecular Weight405.83 g/mol
Exact Mass405.05
IUPAC Name1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea
SMILESCOCCN(N=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(N)=S
InChIInChI=1S/C16H15ClF3N3O2S/c1-24-7-6-23(15(21)26)22-9-11-3-5-14(25-11)12-8-10(16(18,19)20)2-4-13(12)17/h2-5,8-9H,6-7H2,1H3,(H2,21,26)
InChIKeyBBDMKFDKVZDIRF-UHFFFAOYSA-N
XLogP4.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
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

(2E)-2-{[5-(4-chlorophenyl)furan-2-yl]methylidene}hydrazinecarbothioamide
CID 9563573
4-({[5-(4-chlorophenyl)-2-furyl]methylene}amino)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 9558615
(E)-N-allyl-2-((5-(2,4-dichlorophenyl)furan-2-yl)methylene)hydrazinecarbothioamide
CID 5333107
3-[(4-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 10504882
3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 10505337
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 5556067
4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 6520413
1-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 57637723
1-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-[2-(dimethylamino)ethyl]thiourea
CID 57637884
1-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 57637970
1-[(E)-[5-[2-chloro-4-(2,2,2-trifluoroethyl)phenyl]furan-2-yl]methylideneamino]-3-[2-(dimethylamino)ethyl]thiourea
CID 57638044
[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 57638186

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea (CID 87672584) is 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea is COCCN(N=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(N)=S.
What is the InChIKey of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea?
The InChIKey is BBDMKFDKVZDIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2S/c1-24-7-6-23(15(21)26)22-9-11-3-5-14(25-11)12-8-10(16(18,19)20)2-4-13(12)17/h2-5,8-9H,6-7H2,1H3,(H2,21,26).
What are the key properties of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea?
1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea has a molecular weight of 405.83 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea is sourced from PubChem (CID 87672584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).