ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide

C26H35F3N4O2S — CID 143261477

IUPACethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide
SMILESCC.CC.[H]/N=C1\N(CCC)C(=S)NC1(c1ccc(OC(F)(F)F)cc1)c1cccc(NC(=O)CC)c1
InChIInChI=1S/C22H23F3N4O2S.2C2H6/c1-3-12-29-19(26)21(28-20(29)32,14-8-10-17(11-9-14)31-22(23,24)25)15-6-5-7-16(13-15)27-18(30)4-2;2*1-2/h5-11,13,26H,3-4,12H2,1-2H3,(H,27,30)(H,28,32);2*1-2H3/b26-19-;;
InChIKeyPKTVZORARMGDBT-WKPMAHTOSA-N
MW524.65 g/mol
LogP6.81
Rot. Bonds7

About ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide

ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide (PubChem CID 143261477) has the molecular formula C26H35F3N4O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Nameethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide
PubChem CID143261477
Molecular FormulaC26H35F3N4O2S
Molecular Weight524.65 g/mol
Exact Mass524.24
IUPAC Nameethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide
SMILESCC.CC.[H]/N=C1\N(CCC)C(=S)NC1(c1ccc(OC(F)(F)F)cc1)c1cccc(NC(=O)CC)c1
InChIInChI=1S/C22H23F3N4O2S.2C2H6/c1-3-12-29-19(26)21(28-20(29)32,14-8-10-17(11-9-14)31-22(23,24)25)15-6-5-7-16(13-15)27-18(30)4-2;2*1-2/h5-11,13,26H,3-4,12H2,1-2H3,(H,27,30)(H,28,32);2*1-2H3/b26-19-;;
InChIKeyPKTVZORARMGDBT-WKPMAHTOSA-N
XLogP6.81
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate
CID 59394890
2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2089932
2-[(4R)-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2459874
N-(3-chlorophenyl)-2-[4-(trifluoromethoxy)anilino]acetamide
CID 46571844
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 41167122
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3666642
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
N-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl]propanamide
CID 68792712
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38207408
2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 42964296
2-[(4R)-4-hexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7916875

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide?
The IUPAC name of ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide (CID 143261477) is ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide.
What is the SMILES notation for ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide?
The canonical SMILES for ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide is CC.CC.[H]/N=C1\N(CCC)C(=S)NC1(c1ccc(OC(F)(F)F)cc1)c1cccc(NC(=O)CC)c1.
What is the InChIKey of ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide?
The InChIKey is PKTVZORARMGDBT-WKPMAHTOSA-N. The full InChI is InChI=1S/C22H23F3N4O2S.2C2H6/c1-3-12-29-19(26)21(28-20(29)32,14-8-10-17(11-9-14)31-22(23,24)25)15-6-5-7-16(13-15)27-18(30)4-2;2*1-2/h5-11,13,26H,3-4,12H2,1-2H3,(H,27,30)(H,28,32);2*1-2H3/b26-19-;;.
What are the key properties of ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide?
ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide has a molecular weight of 524.65 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 143261477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).