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Chemical ID: 4509000
Chemical ID:
4509000
Name [?]:
1-methyl-1-(3-methyl-1,1-dioxo-thiolan-3-yl)-3-(1-naphthyl)urea
SMILES [?]:
CC1(CCS(=O)(=O)C1)N(C)C(=O)Nc2cccc3c2cccc3
InChi [?]:
InChI=1/C17H20N2O3S/c1-17(10-11-23(21,22)12-17)19(2)16(20)18-15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,10-12H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,10,22,21,16,23,17,20,15,3,4,8,18,19,14,11,2,13,9,12,6,7,5/E:(21,22)/CRV:23.6/rA:23cCCCCSOOCNCCONCCCCCCCCCC/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.8487 |
Area: | 502.075 |
Solvation: | -3.70317 |
Coulombic: | -32.7953 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 332.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.68 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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