Chemical ID: 4218900

Cc1cccc(c1)NC(=S)NN=Cc2c[nH]c3c2cccc3
Chemical ID:
4218900
Name [?]:
3-(1H-indol-3-ylmethyleneamino)-1-(m-tolyl)thiourea
SMILES [?]:
Cc1cccc(c1)NC(=S)NN=Cc2c[nH]c3c2cccc3
InChi [?]:
InChI=1/C17H16N4S/c1-12-5-4-6-14(9-12)20-17(22)21-19-11-13-10-18-16-8-3-2-7-15(13)16/h2-11,18H,1H3,(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,20,21,4,3,5,19,22,7,15,13,2,14,6,18,17,9,16,12,8,11,10/rA:22nCCCCCCCNCSNNCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;w12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N4S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.8343
Area:514.677
Solvation:-2.0326
Coulombic:-34.8809
Bond Count [?]
All:24
Single:15
Double:9
Rotors:5
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:308.402
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.87
LogP (Chemaxon):5.25

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue