[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

C15H12Cl2FN3OS — CID 168535185

IUPAC[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C15H12Cl2FN3OS/c16-11-2-4-14(10(5-11)7-20-21-15(19)23)22-8-9-1-3-12(18)6-13(9)17/h1-7H,8H2,(H3,19,21,23)
InChIKeyKVMQJSWBNAWLPO-UHFFFAOYSA-N
MW372.25 g/mol
LogP3.88
Rot. Bonds5

About [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 168535185) has the molecular formula C15H12Cl2FN3OS and a molecular weight of 372.25 g/mol. Its IUPAC name is [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID168535185
Molecular FormulaC15H12Cl2FN3OS
Molecular Weight372.25 g/mol
Exact Mass371.01
IUPAC Name[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C15H12Cl2FN3OS/c16-11-2-4-14(10(5-11)7-20-21-15(19)23)22-8-9-1-3-12(18)6-13(9)17/h1-7H,8H2,(H3,19,21,23)
InChIKeyKVMQJSWBNAWLPO-UHFFFAOYSA-N
XLogP3.88
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.88
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

[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533091
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 1018571
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4151159
(NE)-N-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 89444710
2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168590729
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
N-[(E)-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246357

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 168535185) is [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(Cl)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is KVMQJSWBNAWLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3OS/c16-11-2-4-14(10(5-11)7-20-21-15(19)23)22-8-9-1-3-12(18)6-13(9)17/h1-7H,8H2,(H3,19,21,23).
What are the key properties of [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 372.25 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).