ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6474305

Chemical ID:

6474305

Name [?]:

N-[[4-(4-methoxyphenyl)thiazol-2-yl]thiocarbamoyl]-3-methyl-butanamide

SMILES [?]:

CC(C)CC(=O)NC(=S)Nc1nc(cs1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C16H19N3O2S2/c1-10(2)8-14(20)18-15(22)19-16-17-13(9-23-16)11-4-6-12(21-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H2,17,18,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,3,23,17,21,18,20,4,14,2,16,19,13,5,8,11,12,7,10,6,22,9,15/E:(1,2)(4,5)(6,7)/rA:23nCCCCCONCSNCNCCSCCCCCCOC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s8;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₂S₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.89126
Area:	554.88
Solvation:	-3.98074
Coulombic:	-45.6429

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	349.473
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.81
LogP (Chemaxon):	4.28

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