ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6004559

Chemical ID:

6004559

Name [?]:

3-(dimethylcarbamoylamino)-N-[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]-propanamide

SMILES [?]:

Cc1cccc(c1)c2nnc(s2)NC(=O)CCNC(=O)N(C)C

InChi [?]:

InChI=1/C15H19N5O2S/c1-10-5-4-6-11(9-10)13-18-19-14(23-13)17-12(21)7-8-16-15(22)20(2)3/h4-6,9H,7-8H2,1-3H3,(H,16,22)(H,17,19,21)

InChi Info:

AuxInfo=1/1/N:1,22,23,4,3,5,16,17,7,2,6,14,8,11,19,18,13,9,10,21,15,20,12/E:(2,3)/rA:23nCCCCCCCCNNCSNCOCCNCONCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;d19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₅O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.87498
Area:	567.017
Solvation:	-4.30044
Coulombic:	-54.1909

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	333.41
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.01
LogP (Chemaxon):	1.38

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value