Chemical ID: 4509000

CC1(CCS(=O)(=O)C1)N(C)C(=O)Nc2cccc3c2cccc3
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue