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Chemical ID: 6311916
Chemical ID:
6311916
Name [?]:
1-cyclopropyl-3-(2,6-diethylphenyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
CCc1cccc(c1NC(=S)N(Cc2ccncc2)C3CC3)CC
InChi [?]:
InChI=1/C20H25N3S/c1-3-16-6-5-7-17(4-2)19(16)22-20(24)23(18-8-9-18)14-15-10-12-21-13-11-15/h5-7,10-13,18H,3-4,8-9,14H2,1-2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,24,2,23,5,4,6,21,22,15,19,16,18,13,14,3,7,20,8,10,17,9,12,11/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/rA:24nCCCCCCCCNCSNCCCCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20s21;s7;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5699 |
Area: | 496.374 |
Solvation: | -1.83942 |
Coulombic: | -25.6974 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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