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Chemical ID: 6407056

CCOc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc4c(c3)OCO4

Chemical ID:

6407056

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C24H24N2O3S/c1-2-27-21-11-9-20(10-12-21)25-24(30)26(15-18-6-4-3-5-7-18)16-19-8-13-22-23(14-19)29-17-28-22/h3-14H,2,15-17H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,2,18,17,19,16,20,23,6,8,5,9,24,27,14,21,29,15,22,7,4,25,26,11,10,13,3,30,28,12/E:(4,5)(6,7)(9,10)(11,12)/rA:30nCCOCCCCCCNCSNCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₂O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.555
Area:	644.712
Solvation:	-4.56279
Coulombic:	-45.6393

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	420.525
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.77
LogP (Chemaxon):	5.66

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