[1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea

C19H16F3N5S — CID 91382598

IUPAC[1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C19H16F3N5S/c1-11(26-27-18(23)28)12-2-5-14(6-3-12)25-16-8-9-24-17-10-13(19(20,21)22)4-7-15(16)17/h2-10H,1H3,(H,24,25)(H3,23,27,28)
InChIKeyNUIGANWVPVWJRU-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.55
Rot. Bonds4

About [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea

[1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea (PubChem CID 91382598) has the molecular formula C19H16F3N5S and a molecular weight of 403.43 g/mol. Its IUPAC name is [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea
PubChem CID91382598
Molecular FormulaC19H16F3N5S
Molecular Weight403.43 g/mol
Exact Mass403.11
IUPAC Name[1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C19H16F3N5S/c1-11(26-27-18(23)28)12-2-5-14(6-3-12)25-16-8-9-24-17-10-13(19(20,21)22)4-7-15(16)17/h2-10H,1H3,(H,24,25)(H3,23,27,28)
InChIKeyNUIGANWVPVWJRU-UHFFFAOYSA-N
XLogP4.55
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.55
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'}

Analyze [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea with MolForge

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Related Compounds

1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
CID 90485767
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
7-chloro-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine;hydrochloride
CID 171931176
[7-(trifluoromethyl)quinolin-4-yl]hydrazine
CID 15585954
[(E)-1-(4-anilinophenyl)ethylideneamino]thiourea
CID 11737693
N,N-dimethyl-4-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]piperazine-1-sulfonamide
CID 3055246
N-propan-2-yl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 164852738
2,4-diethyl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 175308750
2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10096462
2-methyl-5-[[6-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 44532338
2-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,2-diamine
CID 10825833
[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea
CID 2746276

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea?
The IUPAC name of [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea (CID 91382598) is [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea.
What is the SMILES notation for [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea?
The canonical SMILES for [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea is CC(=NNC(N)=S)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea?
The InChIKey is NUIGANWVPVWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5S/c1-11(26-27-18(23)28)12-2-5-14(6-3-12)25-16-8-9-24-17-10-13(19(20,21)22)4-7-15(16)17/h2-10H,1H3,(H,24,25)(H3,23,27,28).
What are the key properties of [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea?
[1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea has a molecular weight of 403.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 91382598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).