Chemical ID: 7969810

Cc1cccc(c1OCc2ccc(cc2)C(=S)N)C(C)(C)C
Chemical ID:
7969810
Name [?]:
4-[(2-methyl-6-tert-butyl-phenoxy)methyl]benzenecarbothioamide
SMILES [?]:
Cc1cccc(c1OCc2ccc(cc2)C(=S)N)C(C)(C)C
InChi [?]:
InChI=1/C19H23NOS/c1-13-6-5-7-16(19(2,3)4)17(13)21-12-14-8-10-15(11-9-14)18(20)22/h5-11H,12H2,1-4H3,(H2,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,21,22,4,3,5,11,15,12,14,9,2,10,13,6,7,16,19,18,8,17/E:(2,3,4)(8,9)(10,11)/rA:22nCCCCCCCOCCCCCCCCSNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s6;s19;s19;s19;/rC:-.8696,1.0198,-.2399;-.239,-.3439,-.1226;-.0084,-1.0988,-1.2566;.5696,-2.3501,-1.1497;.9188,-2.8492,.0918;.6907,-2.0983,1.2284;.1156,-.8399,1.1233;-.1094,-.099,2.2401;.9118,.8995,2.286;.719,1.7595,3.5084;-.0719,2.8925,3.4356;-.2531,3.6839,4.5507;.364,3.3393,5.7552;1.1609,2.1944,5.8215;1.3291,1.4092,4.6999;.1751,4.1817,6.9527;-1.3261,4.9583,7.2249;1.1845,4.3394,7.8317;1.0714,-2.6429,2.581;1.5629,-4.084,2.4307;2.1861,-1.7838,3.1814;-.1483,-2.6137,3.5043;

Chemical Details

Atom Count
Formula:C19H23NOS
All Atoms:45
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.8882
Area:513.475
Solvation:-1.94862
Coulombic:-28.6287
Bond Count [?]
All:46
Single:39
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:313.458
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:4.93
LogP (Chemaxon):5.05

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Descriptor Annotations

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