1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea

C17H16F3N3O2S2 — CID 146522614

IUPAC1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
SMILESC=NNC(=S)N(C)c1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O2S2/c1-11-4-7-14(10-15(11)17(18,19)20)27(24,25)13-8-5-12(6-9-13)23(3)16(26)22-21-2/h4-10H,2H2,1,3H3,(H,22,26)
InChIKeyPRGYTOHXDLKNLZ-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.77
Rot. Bonds4

About 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea

1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea (PubChem CID 146522614) has the molecular formula C17H16F3N3O2S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
PubChem CID146522614
Molecular FormulaC17H16F3N3O2S2
Molecular Weight415.46 g/mol
Exact Mass415.06
IUPAC Name1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
SMILESC=NNC(=S)N(C)c1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O2S2/c1-11-4-7-14(10-15(11)17(18,19)20)27(24,25)13-8-5-12(6-9-13)23(3)16(26)22-21-2/h4-10H,2H2,1,3H3,(H,22,26)
InChIKeyPRGYTOHXDLKNLZ-UHFFFAOYSA-N
XLogP3.77
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The IUPAC name of 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea (CID 146522614) is 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea is C=NNC(=S)N(C)c1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The InChIKey is PRGYTOHXDLKNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S2/c1-11-4-7-14(10-15(11)17(18,19)20)27(24,25)13-8-5-12(6-9-13)23(3)16(26)22-21-2/h4-10H,2H2,1,3H3,(H,22,26).
What are the key properties of 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea has a molecular weight of 415.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea is sourced from PubChem (CID 146522614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).