(E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea

C11H11F3N4S — CID 135401667

IUPAC(E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea
SMILESNC(=S)/N=C1\CCN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C11H11F3N4S/c12-11(13,14)7-2-1-3-8(6-7)18-5-4-9(17-18)16-10(15)19/h1-3,6H,4-5H2,(H3,15,16,17,19)
InChIKeyWXZJIHGZKDORSN-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.06
Rot. Bonds1

About (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea

(E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea (PubChem CID 135401667) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea.

Molecular Properties

Compound Name(E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea
PubChem CID135401667
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name(E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea
SMILESNC(=S)/N=C1\CCN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C11H11F3N4S/c12-11(13,14)7-2-1-3-8(6-7)18-5-4-9(17-18)16-10(15)19/h1-3,6H,4-5H2,(H3,15,16,17,19)
InChIKeyWXZJIHGZKDORSN-UHFFFAOYSA-N
XLogP2.06
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine
CID 135986984
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea
CID 136744941
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
1-[3-(trifluoromethyl)phenyl]-2H-imidazole
CID 158517979
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 172992549
2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
CID 169367697

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea?
The IUPAC name of (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea (CID 135401667) is (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea.
What is the SMILES notation for (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea?
The canonical SMILES for (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea is NC(=S)/N=C1\CCN(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea?
The InChIKey is WXZJIHGZKDORSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c12-11(13,14)7-2-1-3-8(6-7)18-5-4-9(17-18)16-10(15)19/h1-3,6H,4-5H2,(H3,15,16,17,19).
What are the key properties of (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea?
(E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea has a molecular weight of 288.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea is sourced from PubChem (CID 135401667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).