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Chemical ID: 7494065

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)Cc2cccc3c2cccc3

Chemical ID:

7494065

Name [?]:

phenethyl 4-[[2-(1-naphthyl)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)Cc2cccc3c2cccc3

InChi [?]:

InChI=1/C25H25N3O4S/c29-22(13-14-24(31)32-16-15-18-7-2-1-3-8-18)26-25(33)28-27-23(30)17-20-11-6-10-19-9-4-5-12-21(19)20/h1-12H,13-17H2,(H,27,30)(H2,26,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,32,31,26,3,5,33,27,25,30,13,12,7,8,23,4,28,24,29,14,21,10,17,16,20,19,15,22,11,9,18/E:(2,3)(7,8)/rA:33nCCCCCCCCOCOCCCONCSNNCOCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₄S
All Atoms:	58
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0022
Area:	748.88
Solvation:	-5.71978
Coulombic:	-65.5333

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	463.55
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	4.07
LogP (Chemaxon):	3.75

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value