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Chemical ID: 4609624

CCCOc1ccc(cc1)N2C(=O)CC(C2=O)N(CCc3ccc(cc3)OC)C(=S)Nc4ccccc4

Chemical ID:

4609624

Name [?]:

1-[2,5-dioxo-1-(4-propoxyphenyl)-pyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-phenyl-thiourea

SMILES [?]:

CCCOc1ccc(cc1)N2C(=O)CC(C2=O)N(CCc3ccc(cc3)OC)C(=S)Nc4ccccc4

InChi [?]:

InChI=1/C29H31N3O4S/c1-3-19-36-25-15-11-23(12-16-25)32-27(33)20-26(28(32)34)31(29(37)30-22-7-5-4-6-8-22)18-17-21-9-13-24(35-2)14-10-21/h4-16,26H,3,17-20H2,1-2H3,(H,30,37)

InChi Info:

AuxInfo=1/1/N:1,28,2,35,34,36,33,37,22,26,7,9,23,25,6,10,20,19,3,14,21,32,8,24,5,15,12,16,29,31,18,11,13,17,27,4,30/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:37cCCCOCCCCCCNCOCCCONCCCCCCCCOCCSNCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s11s15;d16;s15;s18;s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s18;d29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5185
Area:	753.697
Solvation:	-6.32388
Coulombic:	-59.812

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	517.64
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.21
LogP (Chemaxon):	5.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value