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Chemical ID: 4208734
Chemical ID:
4208734
Name [?]:
3-(4-bromophenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1cc(cnc1)CNC(=S)Nc2ccc(cc2)Br
InChi [?]:
InChI=1/C13H12BrN3S/c14-11-3-5-12(6-4-11)17-13(18)16-9-10-2-1-7-15-8-10/h1-8H,9H2,(H2,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,14,16,13,17,6,4,7,3,15,12,9,18,5,8,11,10/E:(3,4)(5,6)/rA:18nCCCCNCCNCSNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12BrN3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84663 |
Area: | 468.017 |
Solvation: | -1.85379 |
Coulombic: | -30.0004 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.225 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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