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

C16H13ClF3N3O2S2 — CID 153379628

IUPAC1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea
SMILES[H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H13ClF3N3O2S2/c17-14-6-1-10(7-13(14)16(18,19)20)8-27(24,25)12-4-2-11(3-5-12)23(9-21)15(22)26/h1-7,9,21H,8H2,(H2,22,26)/b21-9+
InChIKeyUAWVYMBYOCWMRG-ZVBGSRNCSA-N
MW435.88 g/mol
LogP3.99
Rot. Bonds5

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

1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea (PubChem CID 153379628) has the molecular formula C16H13ClF3N3O2S2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea
PubChem CID153379628
Molecular FormulaC16H13ClF3N3O2S2
Molecular Weight435.88 g/mol
Exact Mass435.01
IUPAC Name1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea
SMILES[H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H13ClF3N3O2S2/c17-14-6-1-10(7-13(14)16(18,19)20)8-27(24,25)12-4-2-11(3-5-12)23(9-21)15(22)26/h1-7,9,21H,8H2,(H2,22,26)/b21-9+
InChIKeyUAWVYMBYOCWMRG-ZVBGSRNCSA-N
XLogP3.99
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.99
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
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581045
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione
CID 149497286
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
1-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea
CID 153379639
1-[4-[1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea
CID 153379642
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-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea?
The IUPAC name of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea (CID 153379628) is 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea.
What is the SMILES notation for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea?
The canonical SMILES for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea is [H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea?
The InChIKey is UAWVYMBYOCWMRG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S2/c17-14-6-1-10(7-13(14)16(18,19)20)8-27(24,25)12-4-2-11(3-5-12)23(9-21)15(22)26/h1-7,9,21H,8H2,(H2,22,26)/b21-9+.
What are the key properties of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea?
1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea has a molecular weight of 435.88 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea is sourced from PubChem (CID 153379628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).