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Chemical ID: 6210634

CC1(CC(=NNC(=S)Nc2cccc(c2)OC)c3cc(ccc3O1)OC)C

Chemical ID:

6210634

Name [?]:

1-(6-methoxy-2,2-dimethyl-chroman-4-ylidene)amino-3-(3-methoxyphenyl)-thiourea

SMILES [?]:

CC1(CC(=NNC(=S)Nc2cccc(c2)OC)c3cc(ccc3O1)OC)C

InChi [?]:

InChI=1/C20H23N3O3S/c1-20(2)12-17(16-11-15(25-4)8-9-18(16)26-20)22-23-19(27)21-13-6-5-7-14(10-13)24-3/h5-11H,12H2,1-4H3,(H2,21,23,27)

InChi Info:

AuxInfo=1/1/N:1,27,17,26,12,11,13,21,22,15,19,3,10,14,20,18,4,23,7,2,9,5,6,16,25,24,8/E:(1,2)/rA:27nCCCCNNCSNCCCCCCOCCCCCCCOOCC/rB:s1;s2;s3;w4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;s4;s18;d19;s20;d21;d18s22;s2s23;s20;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.95608
Area:	604.553
Solvation:	-5.15775
Coulombic:	-44.5403

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	385.481
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.75
LogP (Chemaxon):	3.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value