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Chemical ID: 4522803
Chemical ID:
4522803
Name [?]:
(5-nitro-2-thienyl)methyleneaminothiourea
SMILES [?]:
c1cc(sc1C=NNC(=S)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C6H6N4O2S2/c7-6(13)9-8-3-4-1-2-5(14-4)10(11)12/h1-3H,(H3,7,9,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,5,3,9,11,7,8,12,13,14,10,4/E:(11,12)/CRV:10.5/rA:14nCCCSCCNNCSNN+OO-/rB:s1;d2;s3;d1s4;s5;w6;s7;s8;d9;s9;s3;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6N4O2S2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.7056 |
Area: | 395.951 |
Solvation: | -8.19318 |
Coulombic: | -37.2233 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 230.27 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.12 |
LogP (Chemaxon): | 1.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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