1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H19F3N4OS — CID 7934474

IUPAC1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCN(CCO)c1ccc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4OS/c1-25(10-11-26)14-8-6-13(7-9-14)12-22-24-17(27)23-16-5-3-2-4-15(16)18(19,20)21/h2-9,12,26H,10-11H2,1H3,(H2,23,24,27)/b22-12-
InChIKeyMSFBARHEGRSVAU-UUYOSTAYSA-N
MW396.44 g/mol
LogP3.45
Rot. Bonds6

About 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 7934474) has the molecular formula C18H19F3N4OS and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID7934474
Molecular FormulaC18H19F3N4OS
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCN(CCO)c1ccc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4OS/c1-25(10-11-26)14-8-6-13(7-9-14)12-22-24-17(27)23-16-5-3-2-4-15(16)18(19,20)21/h2-9,12,26H,10-11H2,1H3,(H2,23,24,27)/b22-12-
InChIKeyMSFBARHEGRSVAU-UUYOSTAYSA-N
XLogP3.45
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
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

1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
1-(2-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372813
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(trifluoromethyl)aniline
CID 6187772
1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
CID 6261679
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122392
2-bromo-N-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]benzamide
CID 4666849

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 7934474) is 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is CN(CCO)c1ccc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MSFBARHEGRSVAU-UUYOSTAYSA-N. The full InChI is InChI=1S/C18H19F3N4OS/c1-25(10-11-26)14-8-6-13(7-9-14)12-22-24-17(27)23-16-5-3-2-4-15(16)18(19,20)21/h2-9,12,26H,10-11H2,1H3,(H2,23,24,27)/b22-12-.
What are the key properties of 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 396.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7934474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).