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Chemical ID: 4852784
Chemical ID:
4852784
Name [?]:
1-methyl-1,3-bis(3-methyl-1,1-dioxo-thiolan-3-yl)-urea
SMILES [?]:
CC1(CCS(=O)(=O)C1)NC(=O)N(C)C2(CCS(=O)(=O)C2)C
InChi [?]:
InChI=1/C12H22N2O5S2/c1-11(4-6-20(16,17)8-11)13-10(15)14(3)12(2)5-7-21(18,19)9-12/h4-9H2,1-3H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,21,13,3,15,4,16,8,20,10,2,14,9,12,11,6,7,18,19,5,17/E:(16,17)(18,19)/CRV:20.6,21.6/rA:21cCCCCSOOCNCONCCCCSOOCC/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;d10;s10;s12;s12;s14;s15;s16;d17;d17;s14s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H22N2O5S2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.6558 |
Area: | 488.76 |
Solvation: | -5.56319 |
Coulombic: | -31.4018 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.446 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.2 |
LogP (Chemaxon): | -2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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