1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea

C13H16F3N3S — CID 134116717

IUPAC1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCC(CC)=NN(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3S/c1-3-10(4-2)18-19(12(17)20)11-7-5-6-9(8-11)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeyCPSAJUDOBSFYKL-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.93
Rot. Bonds4

About 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea

1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 134116717) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID134116717
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCC(CC)=NN(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3S/c1-3-10(4-2)18-19(12(17)20)11-7-5-6-9(8-11)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeyCPSAJUDOBSFYKL-UHFFFAOYSA-N
XLogP3.93
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 21480098
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276
1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
CID 134093218
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
CID 7312525
1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 174291312
ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate
CID 162616604
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
2-[N-methyl-3-(trifluoromethyl)anilino]ethanol
CID 117029243
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011

Frequently Asked Questions

What is the IUPAC name of 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea (CID 134116717) is 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea is CCC(CC)=NN(C(N)=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CPSAJUDOBSFYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-3-10(4-2)18-19(12(17)20)11-7-5-6-9(8-11)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20).
What are the key properties of 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea?
1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 303.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 134116717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).