ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4982299

Chemical ID:

4982299

Name [?]:

4-(2-methoxy-5-sec-butyl-phenyl)thiazol-2-amine

SMILES [?]:

CCC(C)c1ccc(c(c1)c2csc(n2)N)OC

InChi [?]:

InChI=1/C14H18N2OS/c1-4-9(2)10-5-6-13(17-3)11(7-10)12-8-18-14(15)16-12/h5-9H,4H2,1-3H3,(H2,15,16)

InChi Info:

AuxInfo=1/1/N:1,4,18,2,6,7,10,12,3,5,9,11,8,14,16,15,17,13/rA:18cCCCCCCCCCCCCSCNNOC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s9;d11;s12;s13;s11d14;s14;s8;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₂OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	8.39001
Area:	458.319
Solvation:	-3.06796
Coulombic:	-30.2628

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	262.372
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.93
LogP (Chemaxon):	3.94

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