Chemical ID: 6828788

CCc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)C)Cc3ccc[nH+]c3
Chemical ID:
6828788
Name [?]:
3-(4-ethylphenyl)-1-(p-tolylmethyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
CCc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)C)Cc3ccc[nH+]c3
InChi [?]:
InChI=1/C23H25N3S/c1-3-19-10-12-22(13-11-19)25-23(27)26(17-21-5-4-14-24-15-21)16-20-8-6-18(2)7-9-20/h4-15H,3,16-17H2,1-2H3,(H,25,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,2,24,23,16,18,15,19,4,8,5,7,25,27,13,21,17,3,14,22,6,10,26,9,12,11/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCNCSNCCCCCCCCCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N3S+
All Atoms:53
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-19.9063
Area:603.606
Solvation:-34.9964
Coulombic:-13.1244
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:376.539
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.76
LogP (Chemaxon):5.9

Name Annotations

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Descriptor Annotations

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