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Chemical ID: 6592273

Chemical ID:

6592273

Name [?]:

3-(2,4-difluorophenyl)-1-indan-1-ylideneamino-thiourea

SMILES [?]:

c1ccc2c(c1)CCC2=NNC(=S)Nc3ccc(cc3F)F

InChi [?]:

InChI=1/C16H13F2N3S/c17-11-6-8-15(13(18)9-11)19-16(22)21-20-14-7-5-10-3-1-2-4-12(10)14/h1-4,6,8-9H,5,7H2,(H2,19,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,7,17,8,16,19,5,18,4,20,9,15,12,22,21,14,10,11,13/rA:22nCCCCCCCCCNNCSNCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;w9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃F₂N₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.98085
Area:	490.135
Solvation:	-3.27252
Coulombic:	-30.4758

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	317.357
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.51
LogP (Chemaxon):	3.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value