Chemical ID: 6891960

CCCCNc1c2c(c(sc2ncn1)C)C
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

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Descriptor Annotations

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