ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7352838

Chemical ID:

7352838

Name [?]:

1-benzyl-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-thiourea

SMILES [?]:

COc1ccc(cc1)NC(=S)N(CCO)Cc2ccccc2

InChi [?]:

InChI=1/C17H20N2O2S/c1-21-16-9-7-15(8-10-16)18-17(22)19(11-12-20)13-14-5-3-2-4-6-14/h2-10,20H,11-13H2,1H3,(H,18,22)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,18,22,5,7,4,8,13,14,16,17,6,3,10,9,12,15,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCOCCCCCCNCSNCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₂O₂S
All Atoms:	42
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	8.88404
Area:	515.252
Solvation:	-3.99726
Coulombic:	-44.8499

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.17
LogP (Chemaxon):	None

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

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Chemical Mix	Source	External ID	Descriptor	Value