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Chemical ID: 6694540

Chemical ID:

6694540

Name [?]:

5-allyl-5-(1-methylbutyl)-2-thioxo-hexahydropyrimidine-4,6-dione

SMILES [?]:

CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C

InChi [?]:

InChI=1/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,17,5,2,16,3,15,4,7,13,10,6,9,12,8,14,11/E:(9,10)(13,14)(15,16)/rA:17cCCCCCCCONCSNCOCCC/rB:s1;s2;s3;s4;s4;s6;d7;s7;s9;d10;s10;s6s12;d13;s6;s15;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈N₂O₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	9.05935
Area:	430.284
Solvation:	-1.69776
Coulombic:	-44.3051

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	254.35
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.53
LogP (Chemaxon):	2.78

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