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Chemical ID: 6122778

Chemical ID:

6122778

Name [?]:

2-(4-methoxyphenyl)-N-methyl-5-(methylthiocarbamoylimino)thiadiazole-4-carboxamide

SMILES [?]:

CNC(=O)c1c(=NC(=S)NC)sn(n1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C13H15N5O2S2/c1-14-11(19)10-12(16-13(21)15-2)22-18(17-10)8-4-6-9(20-3)7-5-8/h4-7H,1-3H3,(H,14,19)(H,15,21)

InChi Info:

AuxInfo=1/1/N:1,11,22,16,20,17,19,15,18,5,3,6,8,2,10,7,14,13,4,21,9,12/E:(4,5)(6,7)/rA:22nCNCOCCNCSNCSNNCCCCCCOC/rB:s1;s2;d3;s3;s5;w6;s7;d8;s8;s10;s6;s12;d5s13;s13;s15;d16;s17;d18;d15s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₅O₂S₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.40838
Area:	507.388
Solvation:	-3.27631
Coulombic:	-52.6345

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	337.423
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.93
LogP (Chemaxon):	1.17

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