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Chemical ID: 6320262

COc1ccc(cc1)CN(Cc2ccc3c(c2)OCO3)C(=S)Nc4ccccc4

Chemical ID:

6320262

Name [?]:

1-(benzo[1,3]dioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-3-phenyl-thiourea

SMILES [?]:

COc1ccc(cc1)CN(Cc2ccc3c(c2)OCO3)C(=S)Nc4ccccc4

InChi [?]:

InChI=1/C23H22N2O3S/c1-26-20-10-7-17(8-11-20)14-25(23(29)24-19-5-3-2-4-6-19)15-18-9-12-21-22(13-18)28-16-27-21/h2-13H,14-16H2,1H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,5,7,13,4,8,14,17,9,11,19,6,12,24,3,15,16,21,23,10,2,20,18,22/E:(3,4)(5,6)(7,8)(10,11)/rA:29nCOCCCCCCCNCCCCCCCOCOCSNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5992
Area:	614.469
Solvation:	-4.76248
Coulombic:	-45.4072

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.498
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.35
LogP (Chemaxon):	5.31

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