1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

C16H14ClF3N4S — CID 18290324

IUPAC1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N)c1
InChIInChI=1S/C16H14ClF3N4S/c1-9(10-3-2-4-12(21)7-10)23-24-15(25)22-14-8-11(16(18,19)20)5-6-13(14)17/h2-8H,21H2,1H3,(H2,22,24,25)/b23-9+
InChIKeyVTAROYZQNGLPKQ-NUGSKGIGSA-N
MW386.83 g/mol
LogP4.65
Rot. Bonds3

About 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 18290324) has the molecular formula C16H14ClF3N4S and a molecular weight of 386.83 g/mol. Its IUPAC name is 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
PubChem CID18290324
Molecular FormulaC16H14ClF3N4S
Molecular Weight386.83 g/mol
Exact Mass386.06
IUPAC Name1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N)c1
InChIInChI=1S/C16H14ClF3N4S/c1-9(10-3-2-4-12(21)7-10)23-24-15(25)22-14-8-11(16(18,19)20)5-6-13(14)17/h2-8H,21H2,1H3,(H2,22,24,25)/b23-9+
InChIKeyVTAROYZQNGLPKQ-NUGSKGIGSA-N
XLogP4.65
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 6038260
1-[(Z)-1-(3-aminophenyl)ethylideneamino]-3-(2-fluorophenyl)thiourea
CID 7933653
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1-phenylethylideneamino)oxamide
CID 3457721
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
CID 18281660
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
CID 4134519
2-chloro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 16555887
1-(2,5-dichlorophenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135443528
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-4-chlorobenzamide
CID 5416580

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (CID 18290324) is 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is C/C(=N\NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N)c1.
What is the InChIKey of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VTAROYZQNGLPKQ-NUGSKGIGSA-N. The full InChI is InChI=1S/C16H14ClF3N4S/c1-9(10-3-2-4-12(21)7-10)23-24-15(25)22-14-8-11(16(18,19)20)5-6-13(14)17/h2-8H,21H2,1H3,(H2,22,24,25)/b23-9+.
What are the key properties of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 386.83 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 18290324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).