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Chemical ID: 6316913

Chemical ID:

6316913

Name [?]:

methyl 2-[cyclopropyl-[(2-fluorophenyl)methyl]thiocarbamoyl]aminobenzoate

SMILES [?]:

COC(=O)c1ccccc1NC(=S)N(Cc2ccccc2F)C3CC3

InChi [?]:

InChI=1/C19H19FN2O2S/c1-24-18(23)15-7-3-5-9-17(15)21-19(25)22(14-10-11-14)12-13-6-2-4-8-16(13)20/h2-9,14H,10-12H2,1H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,18,7,19,8,17,6,20,9,24,25,15,16,23,5,21,10,3,12,22,11,14,4,2,13/E:(10,11)/rA:25nCOCOCCCCCCNCSNCCCCCCCFCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉FN₂O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5352
Area:	524.234
Solvation:	-2.57065
Coulombic:	-45.5488

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	358.431
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.03
LogP (Chemaxon):	4.84

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