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Chemical ID: 7097179
Chemical ID:
7097179
Name [?]:
3-cyclohexyl-1-[2-[(3,7,8-trimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)amino]ethyl]urea
SMILES [?]:
Cc1c(sc2c1c(nc(n2)C)NCCNC(=O)NC3CCCCC3)C
InChi [?]:
InChI=1/C18H27N5OS/c1-11-12(2)25-17-15(11)16(21-13(3)22-17)19-9-10-20-18(24)23-14-7-5-4-6-8-14/h14H,4-10H2,1-3H3,(H,19,21,22)(H2,20,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,11,22,21,23,20,24,13,14,2,3,9,19,6,7,5,16,12,15,8,10,18,17,4/E:(5,6)(7,8)/rA:25nCCCSCCCNCNCNCCNCONCCCCCCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s7;s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s19s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H27N5OS |
All Atoms: | 52 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6817 |
Area: | 598.553 |
Solvation: | -2.28212 |
Coulombic: | -58.1286 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.506 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.25 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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