ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7527233

Chemical ID:

7527233

Name [?]:

1-(2-methoxyethyl)-2-(m-tolyl)-5,6,7,8-tetrahydroquinazoline-4-thione

SMILES [?]:

Cc1cccc(c1)c2nc(=S)c3c(n2CCOC)CCCC3

InChi [?]:

InChI=1/C18H22N2OS/c1-13-6-5-7-14(12-13)17-19-18(22)15-8-3-4-9-16(15)20(17)10-11-21-2/h5-7,12H,3-4,8-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,21,20,4,3,5,22,19,15,16,7,2,6,12,13,8,10,9,14,17,11/rA:22nCCCCCCCCNCSCCNCCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s10;d12;s8s13;s14;s15;s16;s17;s13;s19;s20;s12s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₂OS
All Atoms:	44
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	10.0063
Area:	497.131
Solvation:	-2.42194
Coulombic:	-22.6576

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.49
LogP (Chemaxon):	None

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value