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Chemical ID: 6175499

COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC

Chemical ID:

6175499

Name [?]:

1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-thiourea

SMILES [?]:

COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C24H25FN2O3S/c1-28-21-6-4-5-20(14-21)26-24(31)27(15-17-7-10-19(25)11-8-17)16-18-9-12-22(29-2)23(13-18)30-3/h4-14H,15-16H2,1-3H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,31,29,5,6,4,15,19,23,16,18,24,27,8,13,21,14,22,17,7,3,25,26,10,20,9,12,2,30,28,11/E:(7,8)(10,11)/rA:31nCOCCCCCCNCSNCCCCCCCFCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅FN₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.85252
Area:	655.817
Solvation:	-7.54289
Coulombic:	-45.9526

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.531
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.31
LogP (Chemaxon):	5.26

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