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Chemical ID: 3945932
Chemical ID:
3945932
Name [?]:
N-(1,1-dimethylpropylcarbamoylmethyl)-N-(m-tolyl)thiadiazole-4-carboxamide
SMILES [?]:
CCC(C)(C)NC(=O)CN(c1cccc(c1)C)C(=O)c2csnn2
InChi [?]:
InChI=1/C17H22N4O2S/c1-5-17(3,4)18-15(22)10-21(13-8-6-7-12(2)9-13)16(23)14-11-24-20-19-14/h6-9,11H,5,10H2,1-4H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,17,4,5,2,13,14,12,16,9,21,15,11,20,7,18,3,6,24,23,10,8,19,22/E:(3,4)/rA:24nCCCCCNCOCNCCCCCCCCOCCSNN/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s10;d18;s18;d20;s21;s22;s20d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1063 |
Area: | 531.18 |
Solvation: | -3.17315 |
Coulombic: | -40.5639 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 346.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.19 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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