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Chemical ID: 6290108

CCOc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC

Chemical ID:

6290108

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C25H27FN2O3S/c1-4-31-22-12-10-21(11-13-22)27-25(32)28(16-18-5-8-20(26)9-6-18)17-19-7-14-23(29-2)24(15-19)30-3/h5-15H,4,16-17H2,1-3H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,32,30,2,16,20,24,17,19,6,8,5,9,25,28,14,22,15,23,18,7,4,26,27,11,21,10,13,31,29,3,12/E:(5,6)(8,9)(10,11)(12,13)/rA:32nCCOCCCCCCNCSNCCCCCCCFCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇FN₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.60233
Area:	680.713
Solvation:	-7.41549
Coulombic:	-46.0968

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.558
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.73
LogP (Chemaxon):	5.61

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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