Chemical ID: 6526581

COc1ccc(cc1Cl)NC(=S)NCC=C
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

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Descriptor Annotations

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