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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value