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Chemical ID: 4776232
Chemical ID:
4776232
Name [?]:
1-(4-bromophenyl)ethylideneaminothiourea
SMILES [?]:
CC(=NNC(=S)N)c1ccc(cc1)Br
InChi [?]:
InChI=1/C9H10BrN3S/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,1H3,(H3,11,13,14)
InChi Info:
AuxInfo=1/1/N:1,9,13,10,12,2,8,11,5,14,7,3,4,6/E:(2,3)(4,5)/rA:14nCCNNCSNCCCCCCBr/rB:s1;w2;s3;s4;d5;s5;s2;s8;d9;s10;d11;d8s12;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10BrN3S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.85394 |
Area: | 412.707 |
Solvation: | -1.46372 |
Coulombic: | -28.2004 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 272.166 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.28 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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