[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea

C16H14ClF3N4OS — CID 2746276

IUPAC[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H14ClF3N4OS/c1-9(23-24-15(21)26)10-2-4-12(5-3-10)25-8-14-13(17)6-11(7-22-14)16(18,19)20/h2-7H,8H2,1H3,(H3,21,24,26)
InChIKeyQHVRCHSDKXCBMS-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.89
Rot. Bonds5

About [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea

[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea (PubChem CID 2746276) has the molecular formula C16H14ClF3N4OS and a molecular weight of 402.83 g/mol. Its IUPAC name is [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea
PubChem CID2746276
Molecular FormulaC16H14ClF3N4OS
Molecular Weight402.83 g/mol
Exact Mass402.05
IUPAC Name[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H14ClF3N4OS/c1-9(23-24-15(21)26)10-2-4-12(5-3-10)25-8-14-13(17)6-11(7-22-14)16(18,19)20/h2-7H,8H2,1H3,(H3,21,24,26)
InChIKeyQHVRCHSDKXCBMS-UHFFFAOYSA-N
XLogP3.89
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
[1-(4-propoxyphenyl)ethylideneamino]thiourea
CID 4529421
3-chloro-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]pyridine
CID 2780427
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
CID 91664064
3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 4104220
[(Z)-1-(4-nonoxyphenyl)ethylideneamino]thiourea
CID 6242832
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894
3-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 9217023
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 5051458
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
[1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea
CID 91382598
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide
CID 4679895

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea?
The IUPAC name of [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea (CID 2746276) is [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea.
What is the SMILES notation for [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea?
The canonical SMILES for [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea is CC(=NNC(N)=S)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea?
The InChIKey is QHVRCHSDKXCBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4OS/c1-9(23-24-15(21)26)10-2-4-12(5-3-10)25-8-14-13(17)6-11(7-22-14)16(18,19)20/h2-7H,8H2,1H3,(H3,21,24,26).
What are the key properties of [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea?
[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea has a molecular weight of 402.83 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 2746276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).