ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6168569

Chemical ID:

6168569

Name [?]:

1-ethyl-3-(4-phenylthiazol-2-yl)-thiourea

SMILES [?]:

CCNC(=S)Nc1nc(cs1)c2ccccc2

InChi [?]:

InChI=1/C12H13N3S2/c1-2-13-11(16)15-12-14-10(8-17-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,13,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,15,14,16,13,17,10,12,9,4,7,3,8,6,5,11/E:(4,5)(6,7)/rA:17nCCNCSNCNCCSCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃N₃S₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80042
Area:	448.084
Solvation:	-1.40169
Coulombic:	-32.2406

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	263.384
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.95
LogP (Chemaxon):	3.77

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