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Chemical ID: 5341933

Chemical ID:

5341933

Name [?]:

N-[(2-butyltetrazol-5-yl)thiocarbamoyl]-4-propoxy-benzamide

SMILES [?]:

CCCCn1nc(nn1)NC(=S)NC(=O)c2ccc(cc2)OCCC

InChi [?]:

InChI=1/C16H22N6O2S/c1-3-5-10-22-20-15(19-21-22)18-16(25)17-14(23)12-6-8-13(9-7-12)24-11-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,17,18,20,23,25)

InChi Info:

AuxInfo=1/1/N:1,25,2,24,3,17,21,18,20,4,23,16,19,14,7,11,13,10,8,6,9,5,15,22,12/E:(6,7)(8,9)/rA:25nCCCCNNCNNNCSNCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s7;s10;d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₆O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3247
Area:	607.127
Solvation:	-3.85348
Coulombic:	-47.7086

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	362.451
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.9
LogP (Chemaxon):	3.49

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