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Chemical ID: 6329009

Chemical ID:

6329009

Name [?]:

N-(5-neopentyl-1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide

SMILES [?]:

CC(C)(C)Cc1nnc(s1)NC(=O)c2cnccn2

InChi [?]:

InChI=1/C12H15N5OS/c1-12(2,3)6-9-16-17-11(19-9)15-10(18)8-7-13-4-5-14-8/h4-5,7H,6H2,1-3H3,(H,15,17,18)

InChi Info:

AuxInfo=1/1/N:1,3,4,17,18,5,15,14,6,12,9,2,16,19,11,7,8,13,10/E:(1,2,3)/rA:19nCCCCCCNNCSNCOCCNCCN/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₅OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.91033
Area:	467.177
Solvation:	-2.76909
Coulombic:	-35.9866

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	277.347
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.51
LogP (Chemaxon):	0.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value