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Chemical ID: 3988273
Chemical ID:
3988273
Name [?]:
2-(1-aminopropyl)-N-[(3-iodophenyl)methyl]thiazole-4-carboxamide
SMILES [?]:
CCC(c1nc(cs1)C(=O)NCc2cccc(c2)I)N
InChi [?]:
InChI=1/C14H16IN3OS/c1-2-11(16)14-18-12(8-20-14)13(19)17-7-9-4-3-5-10(15)6-9/h3-6,8,11H,2,7,16H2,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,16,18,12,7,13,17,3,6,9,4,19,20,11,5,10,8/rA:20cCCCCNCCSCONCCCCCCCIN/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16IN3OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.847 |
Area: | 540.545 |
Solvation: | -1.66665 |
Coulombic: | -42.7134 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.267 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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