1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea

C16H15ClF3N3O2S — CID 76572301

IUPAC1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C16H15ClF3N3O2S/c1-24-7-6-21-15(26)23-22-9-11-3-5-14(25-11)12-8-10(16(18,19)20)2-4-13(12)17/h2-5,8-9H,6-7H2,1H3,(H2,21,23,26)
InChIKeyCBGZCWYVMXOHJE-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.06
Rot. Bonds6

About 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea

1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 76572301) 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]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID76572301
Molecular FormulaC16H15ClF3N3O2S
Molecular Weight405.83 g/mol
Exact Mass405.05
IUPAC Name1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C16H15ClF3N3O2S/c1-24-7-6-21-15(26)23-22-9-11-3-5-14(25-11)12-8-10(16(18,19)20)2-4-13(12)17/h2-5,8-9H,6-7H2,1H3,(H2,21,23,26)
InChIKeyCBGZCWYVMXOHJE-UHFFFAOYSA-N
XLogP4.06
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea
CID 87672584
1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 76572681
(NZ)-N-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydroxylamine
CID 28689333
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 154432661
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5438171
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 3825733
1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea
CID 142921648

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea (CID 76572301) is 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NN=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is CBGZCWYVMXOHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2S/c1-24-7-6-21-15(26)23-22-9-11-3-5-14(25-11)12-8-10(16(18,19)20)2-4-13(12)17/h2-5,8-9H,6-7H2,1H3,(H2,21,23,26).
What are the key properties of 1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 405.83 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 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]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 76572301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).