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Chemical ID: 5377610

Chemical ID:

5377610

Name [?]:

3-benzyl-1-(3,3-dimethyl-5-oxo-cyclohexylidene)amino-thiourea

SMILES [?]:

CC1(CC(=NNC(=S)NCc2ccccc2)CC(=O)C1)C

InChi [?]:

InChI=1/C16H21N3OS/c1-16(2)9-13(8-14(20)10-16)18-19-15(21)17-11-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,17,19,21)

InChi Info:

AuxInfo=1/1/N:1,21,14,13,15,12,16,17,3,20,10,11,4,18,7,2,9,5,6,19,8/E:(1,2)(4,5)(6,7)/rA:21nCCCCNNCSNCCCCCCCCCOCC/rB:s1;s2;s3;w4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s4;s17;d18;s2s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₃OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0861
Area:	525.39
Solvation:	-3.04868
Coulombic:	-30.3708

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	303.424
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.36
LogP (Chemaxon):	4.18

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value