tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate

C17H24F3N3O3S — CID 162550534

IUPACtert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCC(=S)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H24F3N3O3S/c1-16(2,3)26-15(24)22-10-6-9-21-11-14(27)23-12-7-4-5-8-13(12)25-17(18,19)20/h4-5,7-8,21H,6,9-11H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyTUDGCEFQXPTCMM-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.83
Rot. Bonds8

About tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate (PubChem CID 162550534) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate
PubChem CID162550534
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Nametert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCC(=S)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H24F3N3O3S/c1-16(2,3)26-15(24)22-10-6-9-21-11-14(27)23-12-7-4-5-8-13(12)25-17(18,19)20/h4-5,7-8,21H,6,9-11H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyTUDGCEFQXPTCMM-UHFFFAOYSA-N
XLogP3.83
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)anilino]ethyl]carbamate
CID 60596060
tert-butyl N-[3-oxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 34555299
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
3-(ethylamino)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 62832471
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate
CID 171661740
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3749519
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
CID 113269142
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 111431252
N-(2-bromoprop-2-enyl)-2-(trifluoromethoxy)aniline
CID 60874127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate (CID 162550534) is tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCC(=S)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate?
The InChIKey is TUDGCEFQXPTCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3S/c1-16(2,3)26-15(24)22-10-6-9-21-11-14(27)23-12-7-4-5-8-13(12)25-17(18,19)20/h4-5,7-8,21H,6,9-11H2,1-3H3,(H,22,24)(H,23,27).
What are the key properties of tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate has a molecular weight of 407.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-sulfanylidene-2-[2-(trifluoromethoxy)anilino]ethyl]amino]propyl]carbamate is sourced from PubChem (CID 162550534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).