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Chemical ID: 6437380
Chemical ID:
6437380
Name [?]:
[4,6-dioxo-2-thioxo-1-[3-(trifluoromethyl)phenyl]-hexahydropyrimidin-5-ylidene]methylaminourea
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=CNNC(=O)N)C(=O)NC2=S)C(F)(F)F
InChi [?]:
InChI=1/C13H10F3N5O3S/c14-13(15,16)6-2-1-3-7(4-6)21-10(23)8(5-18-20-11(17)24)9(22)19-12(21)25/h1-5,18H,(H3,17,20,24)(H,19,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,11,3,5,10,17,8,14,20,22,23,24,25,16,12,19,13,7,18,9,15,21/E:(14,15,16)/rA:25nCCCCCCNCOCCNNCONCONCSCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;s13;d14;s14;s10;d17;s17;s7s19;d20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3N5O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13404 |
Area: | 525.38 |
Solvation: | -4.00047 |
Coulombic: | -100.256 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.312 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 8 |
XLogP: | 0.7 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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