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Chemical ID: 6840307

c1cc(cc(c1)[N+](=O)[O-])c2nc(=S)c3c(n2CC[NH+]4CC[NH2+]CC4)CCCC3

Chemical ID:

6840307

Name [?]:

2-(3-nitrophenyl)-1-[2-(2,3,5,6-tetrahydropyrazin-1-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-thione

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])c2nc(=S)c3c(n2CC[NH+]4CC[NH2+]CC4)CCCC3

InChi [?]:

InChI=1/C20H25N5O2S/c26-25(27)16-5-3-4-15(14-16)19-22-20(28)17-6-1-2-7-18(17)24(19)13-12-23-10-8-21-9-11-23/h3-5,14,21H,1-2,6-13H2/p+2

InChi Info:

AuxInfo=1/1/N:27,26,1,2,6,28,25,21,23,20,24,18,17,4,3,5,14,15,10,12,22,11,19,16,7,8,9,13/E:(8,9)(10,11)(26,27)/CRV:25.5/rA:28nCCCCCCN+OO-CNCSCCNCCN+CCN+CCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s12;d14;s10s15;s16;s17;s18;s19;s20;s21;s22;s19s23;s15;s25;s26;s14s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₅O₂S+2
All Atoms:	55
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-109.262
Area:	592.467
Solvation:	-124.074
Coulombic:	105.294

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	401.527
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.27
LogP (Chemaxon):	3.49

Name Annotations

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

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