1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea

C17H15ClF3N3S — CID 4134519

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
SMILESCC(C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClF3N3S/c1-11(12-5-3-2-4-6-12)10-22-24-16(25)23-15-9-13(17(19,20)21)7-8-14(15)18/h2-11H,1H3,(H2,23,24,25)
InChIKeyNMYLZOHYVZJUPI-UHFFFAOYSA-N
MW385.84 g/mol
LogP5.43
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea (PubChem CID 4134519) has the molecular formula C17H15ClF3N3S and a molecular weight of 385.84 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
PubChem CID4134519
Molecular FormulaC17H15ClF3N3S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
SMILESCC(C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClF3N3S/c1-11(12-5-3-2-4-6-12)10-22-24-16(25)23-15-9-13(17(19,20)21)7-8-14(15)18/h2-11H,1H3,(H2,23,24,25)
InChIKeyNMYLZOHYVZJUPI-UHFFFAOYSA-N
XLogP5.43
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.84
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
CID 18281660
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904459
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 18290324
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-2-phenylacetamide
CID 2108183
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 6038260

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea (CID 4134519) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea is CC(C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea?
The InChIKey is NMYLZOHYVZJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3S/c1-11(12-5-3-2-4-6-12)10-22-24-16(25)23-15-9-13(17(19,20)21)7-8-14(15)18/h2-11H,1H3,(H2,23,24,25).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea has a molecular weight of 385.84 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea is sourced from PubChem (CID 4134519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).