Chemical ID: 7452305

CC(C)COC(=O)N=c1[nH]nc(s1)c2ccccc2Br
Chemical ID:
7452305
Name [?]:
isobutyl [5-(2-bromophenyl)-3H-1,3,4-thiadiazol-2-ylidene]aminoformate
SMILES [?]:
CC(C)COC(=O)N=c1[nH]nc(s1)c2ccccc2Br
InChi [?]:
InChI=1/C13H14BrN3O2S/c1-8(2)7-19-13(18)15-12-17-16-11(20-12)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,18,4,2,14,19,12,9,6,20,8,11,10,7,5,13/E:(1,2)/rA:20nCCCCOCONCNNCSCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s6;w8;s9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H14BrN3O2S
All Atoms:34
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:11.149
Area:505.514
Solvation:-1.4888
Coulombic:-42.3891
Bond Count [?]
All:21
Single:15
Double:6
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:356.239
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.03
LogP (Chemaxon):5.11

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Descriptor Annotations

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