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Chemical ID: 6175544

COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)Br)Cc3cccnc3

Chemical ID:

6175544

Name [?]:

1-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)-1-(3-pyridylmethyl)thiourea

SMILES [?]:

COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)Br)Cc3cccnc3

InChi [?]:

InChI=1/C21H20BrN3OS/c1-26-20-10-8-19(9-11-20)24-21(27)25(15-17-3-2-12-23-13-17)14-16-4-6-18(22)7-5-16/h2-13H,14-15H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,24,23,15,19,16,18,5,7,4,8,25,27,13,21,14,22,17,6,3,10,20,26,9,12,2,11/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCOCCCCCCNCSNCCCCCCCBrCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀BrN₃OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3975
Area:	604.344
Solvation:	-3.71114
Coulombic:	-33.078

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	442.373
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.13
LogP (Chemaxon):	5.11

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

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

Chemical Mix	Source	External ID	Descriptor	Value