1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea

C14H17F6N3O2S — CID 123484035

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea
SMILESC=S(=O)(c1ccc(C)cc1)N(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F6N3O2S/c1-9-5-7-10(8-6-9)26(4,25)23(3)22-11(24)21-12(2,13(15,16)17)14(18,19)20/h5-8H,4H2,1-3H3,(H2,21,22,24)
InChIKeyNQICEXXRUHSJQA-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.01
Rot. Bonds4

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea (PubChem CID 123484035) has the molecular formula C14H17F6N3O2S and a molecular weight of 405.36 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea
PubChem CID123484035
Molecular FormulaC14H17F6N3O2S
Molecular Weight405.36 g/mol
Exact Mass405.09
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea
SMILESC=S(=O)(c1ccc(C)cc1)N(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F6N3O2S/c1-9-5-7-10(8-6-9)26(4,25)23(3)22-11(24)21-12(2,13(15,16)17)14(18,19)20/h5-8H,4H2,1-3H3,(H2,21,22,24)
InChIKeyNQICEXXRUHSJQA-UHFFFAOYSA-N
XLogP3.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea
CID 11646849
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
CID 102462880
N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]benzenesulfonohydrazide
CID 147257459
dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate
CID 102219387
N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine
CID 157325507
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
CID 89486117
N-tert-butyl-4-[methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 2136205

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea (CID 123484035) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea is C=S(=O)(c1ccc(C)cc1)N(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea?
The InChIKey is NQICEXXRUHSJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6N3O2S/c1-9-5-7-10(8-6-9)26(4,25)23(3)22-11(24)21-12(2,13(15,16)17)14(18,19)20/h5-8H,4H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea has a molecular weight of 405.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea is sourced from PubChem (CID 123484035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).