Chemical ID: 6437380

c1cc(cc(c1)N2C(=O)C(=CNNC(=O)N)C(=O)NC2=S)C(F)(F)F
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

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