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Chemical ID: 6526581
Chemical ID:
6526581
Name [?]:
3-allyl-1-(3-chloro-4-methoxy-phenyl)-thiourea
SMILES [?]:
COc1ccc(cc1Cl)NC(=S)NCC=C
InChi [?]:
InChI=1/C11H13ClN2OS/c1-3-6-13-11(16)14-8-4-5-10(15-2)9(12)7-8/h3-5,7H,1,6H2,2H3,(H2,13,14,16)
InChi Info:
AuxInfo=1/1/N:16,1,15,5,4,14,7,6,8,3,11,9,13,10,2,12/rA:16nCOCCCCCCClNCSNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13ClN2OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72487 |
Area: | 445.394 |
Solvation: | -2.40998 |
Coulombic: | -33.6937 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 256.753 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.84 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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