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Chemical ID: 6891960
Chemical ID:
6891960
Name [?]:
N-butyl-8,9-dimethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-amine
SMILES [?]:
CCCCNc1c2c(c(sc2ncn1)C)C
InChi [?]:
InChI=1/C12H17N3S/c1-4-5-6-13-11-10-8(2)9(3)16-12(10)15-7-14-11/h7H,4-6H2,1-3H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,15,2,3,4,13,8,9,7,6,11,5,14,12,10/rA:16nCCCCNCCCCSCNCNCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d7s10;s11;d12;d6s13;s9;s8;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N3S |
All Atoms: | 33 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43537 |
Area: | 426.767 |
Solvation: | -1.2338 |
Coulombic: | -23.719 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 235.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.31 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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