ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7221274

Chemical ID:

7221274

Name [?]:

2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(o-tolyl)acetamide

SMILES [?]:

Cc1ccccc1NC(=O)CSc2nccc(n2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C19H16BrN3OS/c1-13-4-2-3-5-16(13)22-18(24)12-25-19-21-11-10-17(23-19)14-6-8-15(20)9-7-14/h2-11H,12H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,20,24,21,23,16,15,11,2,19,22,7,17,9,13,25,14,8,18,10,12/E:(6,7)(8,9)/rA:25nCCCCCCCNCOCSCNCCCNCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆BrN₃OS
All Atoms:	41
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5591
Area:	587.557
Solvation:	-3.1298
Coulombic:	-33.3698

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	414.32
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.09
LogP (Chemaxon):	4.7

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