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Chemical ID: 6318742

COc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc4c(c3)OCO4

Chemical ID:

6318742

Name [?]:

1-(benzo[1,3]dioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)-thiourea

SMILES [?]:

COc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C23H22N2O3S/c1-26-20-10-8-19(9-11-20)24-23(29)25(14-17-5-3-2-4-6-17)15-18-7-12-21-22(13-18)28-16-27-21/h2-13H,14-16H2,1H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,22,5,7,4,8,23,26,13,20,28,14,21,6,3,24,25,10,9,12,2,29,27,11/E:(3,4)(5,6)(8,9)(10,11)/rA:29nCOCCCCCCNCSNCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7643
Area:	616.239
Solvation:	-4.64165
Coulombic:	-45.3734

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.498
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.35
LogP (Chemaxon):	5.31

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