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Chemical ID: 6312844

Chemical ID:

6312844

Name [?]:

1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-(p-tolyl)thiourea

SMILES [?]:

Cc1ccc(cc1)NC(=S)N(Cc2ccccc2F)C3CCCC3

InChi [?]:

InChI=1/C20H23FN2S/c1-15-10-12-17(13-11-15)22-20(24)23(18-7-3-4-8-18)14-16-6-2-5-9-19(16)21/h2,5-6,9-13,18H,3-4,7-8,14H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,15,22,23,16,14,21,24,17,3,7,4,6,12,2,13,5,20,18,9,19,8,11,10/E:(3,4)(7,8)(10,11)(12,13)/rA:24nCCCCCCCNCSNCCCCCCCFCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s11;s20;s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃FN₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0907
Area:	517.66
Solvation:	-1.85078
Coulombic:	-26.6451

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	342.475
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.82
LogP (Chemaxon):	5.9

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