1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea

C18H16ClF4N3O2S2 — CID 153379642

IUPAC1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea
SMILES[H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)C(CCF)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16ClF4N3O2S2/c19-15-6-1-11(9-14(15)18(21,22)23)16(7-8-20)30(27,28)13-4-2-12(3-5-13)26(10-24)17(25)29/h1-6,9-10,16,24H,7-8H2,(H2,25,29)/b24-10+
InChIKeyVNEUFWKKZFTEAR-YSURURNPSA-N
MW481.92 g/mol
LogP4.89
Rot. Bonds7

About 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea

1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea (PubChem CID 153379642) has the molecular formula C18H16ClF4N3O2S2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea.

Molecular Properties

Compound Name1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea
PubChem CID153379642
Molecular FormulaC18H16ClF4N3O2S2
Molecular Weight481.92 g/mol
Exact Mass481.03
IUPAC Name1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea
SMILES[H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)C(CCF)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16ClF4N3O2S2/c19-15-6-1-11(9-14(15)18(21,22)23)16(7-8-20)30(27,28)13-4-2-12(3-5-13)26(10-24)17(25)29/h1-6,9-10,16,24H,7-8H2,(H2,25,29)/b24-10+
InChIKeyVNEUFWKKZFTEAR-YSURURNPSA-N
XLogP4.89
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507438
1-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea
CID 153379628
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 153379655
4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 160983369
4-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 159236108

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea?
The IUPAC name of 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea (CID 153379642) is 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea.
What is the SMILES notation for 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea?
The canonical SMILES for 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea is [H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)C(CCF)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea?
The InChIKey is VNEUFWKKZFTEAR-YSURURNPSA-N. The full InChI is InChI=1S/C18H16ClF4N3O2S2/c19-15-6-1-11(9-14(15)18(21,22)23)16(7-8-20)30(27,28)13-4-2-12(3-5-13)26(10-24)17(25)29/h1-6,9-10,16,24H,7-8H2,(H2,25,29)/b24-10+.
What are the key properties of 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea?
1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea has a molecular weight of 481.92 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea is sourced from PubChem (CID 153379642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).