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Chemical ID: 5104043

COc1ccc(c(c1)Oc2ccccc2)NNC(=S)N=Nc3ccc(cc3Oc4ccccc4)OC

Chemical ID:

5104043

Name [?]:

3-(4-methoxy-2-phenoxy-phenyl)amino-1-(4-methoxy-2-phenoxy-phenyl)imino-thiourea

SMILES [?]:

COc1ccc(c(c1)Oc2ccccc2)NNC(=S)N=Nc3ccc(cc3Oc4ccccc4)OC

InChi [?]:

InChI=1/C27H24N4O4S/c1-32-21-13-15-23(25(17-21)34-19-9-5-3-6-10-19)28-30-27(36)31-29-24-16-14-22(33-2)18-26(24)35-20-11-7-4-8-12-20/h3-18,28H,1-2H3,(H,30,36)

InChi Info:

AuxInfo=1/1/N:1,36,13,32,12,14,31,33,11,15,30,34,4,24,5,23,8,26,10,29,3,25,6,22,7,27,18,16,21,17,20,2,35,9,28,19/E:(5,6)(7,8)(9,10)(11,12)/rA:36nCOCCCCCCOCCCCCCNNCSNNCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;d10s14;s6;s16;s17;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s27;s28;s29;d30;s31;d32;d29s33;s25;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₄O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1597
Area:	743.586
Solvation:	-6.42994
Coulombic:	-55.066

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	500.57
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	7.12
LogP (Chemaxon):	6.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value