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Chemical ID: 4617743
Chemical ID:
4617743
Name [?]:
3-(1,1-dioxothiolan-3-yl)-1-(1-naphthyl)urea
SMILES [?]:
c1ccc2c(c1)cccc2NC(=O)NC3CCS(=O)(=O)C3
InChi [?]:
InChI=1/C15H16N2O3S/c18-15(16-12-8-9-21(19,20)10-12)17-14-7-3-5-11-4-1-2-6-13(11)14/h1-7,12H,8-10H2,(H2,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,3,9,16,17,21,5,15,4,10,12,14,11,13,19,20,18/E:(19,20)/CRV:21.6/rA:21cCCCCCCCCCCNCONCCCSOOC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s12;s14;s15;s16;s17;d18;d18;s15s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05892 |
Area: | 483.164 |
Solvation: | -4.02019 |
Coulombic: | -36.4375 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.365 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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