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Chemical ID: 6311971
Chemical ID:
6311971
Name [?]:
1-cyclopentyl-3-(4-methoxyphenyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2ccc(c(c2OC)OC)OC)C3CCCC3
InChi [?]:
InChI=1/C23H30N2O4S/c1-26-19-12-10-17(11-13-19)24-23(30)25(18-7-5-6-8-18)15-16-9-14-20(27-2)22(29-4)21(16)28-3/h9-14,18H,5-8,15H2,1-4H3,(H,24,30)
InChi Info:
AuxInfo=1/1/N:1,25,21,23,28,29,27,30,15,5,7,4,8,16,13,14,6,26,3,17,19,18,10,9,12,2,24,20,22,11/E:(5,6)(7,8)(10,11)(12,13)/rA:30nCOCCCCCCNCSNCCCCCCCOCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s18;s22;s17;s24;s12;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41244 |
Area: | 613.08 |
Solvation: | -5.91455 |
Coulombic: | -50.4281 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.561 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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