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Chemical ID: 7977229

Chemical ID:

7977229

Name [?]:

2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide

SMILES [?]:

Cc1cc(cc(c1)OCCOc2ccccc2C(=S)N)C

InChi [?]:

InChI=1/C17H19NO2S/c1-12-9-13(2)11-14(10-12)19-7-8-20-16-6-4-3-5-15(16)17(18)21/h3-6,9-11H,7-8H2,1-2H3,(H2,18,21)

InChi Info:

AuxInfo=1/1/N:1,21,15,14,16,13,9,10,3,7,5,2,4,6,17,12,18,20,8,11,19/E:(1,2)(10,11)(12,13)/rA:21nCCCCCCCOCCOCCCCCCCSNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s4;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0058,-.6882,-1.1995;.025,-2.0707,-1.2105;.04,-2.7719,-.0203;.0364,-2.0878,1.1866;.0229,-.7006,1.1948;.0512,-2.7754,2.3587;.0429,-1.8044,3.4072;.0588,-2.5162,4.7615;1.2903,-3.2251,4.9125;1.2469,-3.8327,6.1249;.1313,-3.69,6.9359;.0884,-4.309,8.1696;1.1562,-5.0756,8.6067;2.273,-5.2284,7.8141;2.3274,-4.6124,6.5609;3.5184,-4.7714,5.708;3.5797,-4.0145,4.1736;4.5595,-5.5127,6.1358;.029,-2.8132,-2.5219;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₂S
All Atoms:	40
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.69693
Area:	510.476
Solvation:	-4.06496
Coulombic:	-33.1723

Bond Count [?]

All:	41
Single:	34
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	301.404
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.72
LogP (Chemaxon):	3.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value