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

C16H15ClFN3OS — CID 4580725

IUPAC1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFN3OS/c1-19-16(23)21-20-9-11-5-7-12(8-6-11)22-10-13-14(17)3-2-4-15(13)18/h2-9H,10H2,1H3,(H2,19,21,23)
InChIKeyUGBIDMIFIUOYPB-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.49
Rot. Bonds5

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

1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 4580725) has the molecular formula C16H15ClFN3OS and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID4580725
Molecular FormulaC16H15ClFN3OS
Molecular Weight351.83 g/mol
Exact Mass351.06
IUPAC Name1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFN3OS/c1-19-16(23)21-20-9-11-5-7-12(8-6-11)22-10-13-14(17)3-2-4-15(13)18/h2-9H,10H2,1H3,(H2,19,21,23)
InChIKeyUGBIDMIFIUOYPB-UHFFFAOYSA-N
XLogP3.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.49
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-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6155707
1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
CID 110338767
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-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
CID 6261117
N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340711
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841537
2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 46495426

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 4580725) is 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1ccc(OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is UGBIDMIFIUOYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3OS/c1-19-16(23)21-20-9-11-5-7-12(8-6-11)22-10-13-14(17)3-2-4-15(13)18/h2-9H,10H2,1H3,(H2,19,21,23).
What are the key properties of 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 351.83 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 4580725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).