Chemical ID: 4195898

COc1ccc(cc1)NC(=S)NCc2ccc3c(c2)OCO3
Chemical ID:
4195898
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethyl)-1-(4-methoxyphenyl)-thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C16H16N2O3S/c1-19-13-5-3-12(4-6-13)18-16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H2,17,18,22)
InChi Info:
AuxInfo=1/1/N:1,15,5,7,4,8,16,19,13,21,14,6,3,17,18,10,12,9,2,22,20,11/E:(3,4)(5,6)/rA:22nCOCCCCCCNCSNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N2O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.72035
Area:516.161
Solvation:-4.18366
Coulombic:-48.4303
Bond Count [?]
All:24
Single:17
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:316.376
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.07
LogP (Chemaxon):3.29

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Descriptor Annotations

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