1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea

C21H23ClFN3OS — CID 110338767

IUPAC1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
SMILESFc1cccc(Cl)c1COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C21H23ClFN3OS/c22-19-7-4-8-20(23)18(19)14-27-17-11-9-15(10-12-17)13-24-26-21(28)25-16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14H2,(H2,25,26,28)/b24-13+
InChIKeyJVASERUHKBXFKB-ZMOGYAJESA-N
MW419.95 g/mol
LogP5.19
Rot. Bonds6

About 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea

1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea (PubChem CID 110338767) has the molecular formula C21H23ClFN3OS and a molecular weight of 419.95 g/mol. Its IUPAC name is 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
PubChem CID110338767
Molecular FormulaC21H23ClFN3OS
Molecular Weight419.95 g/mol
Exact Mass419.12
IUPAC Name1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
SMILESFc1cccc(Cl)c1COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C21H23ClFN3OS/c22-19-7-4-8-20(23)18(19)14-27-17-11-9-15(10-12-17)13-24-26-21(28)25-16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14H2,(H2,25,26,28)/b24-13+
InChIKeyJVASERUHKBXFKB-ZMOGYAJESA-N
XLogP5.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 55.19
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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Related Compounds

1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4580725
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818810
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382186
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
1-cyclohexyl-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 5149342
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6155707
1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 4115891
1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538710
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841537

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea (CID 110338767) is 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea is Fc1cccc(Cl)c1COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea?
The InChIKey is JVASERUHKBXFKB-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H23ClFN3OS/c22-19-7-4-8-20(23)18(19)14-27-17-11-9-15(10-12-17)13-24-26-21(28)25-16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14H2,(H2,25,26,28)/b24-13+.
What are the key properties of 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea?
1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea has a molecular weight of 419.95 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 110338767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).