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Chemical ID: 6317099

Chemical ID:

6317099

Name [?]:

1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-methyl-phenyl)-thiourea

SMILES [?]:

Cc1cc(ccc1OC)NC(=S)N(Cc2ccccc2F)C3CC3

InChi [?]:

InChI=1/C19H21FN2OS/c1-13-11-15(7-10-18(13)23-2)21-19(24)22(16-8-9-16)12-14-5-3-4-6-17(14)20/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,9,17,18,16,19,5,23,24,6,3,14,2,15,4,22,20,7,11,21,10,13,8,12/E:(8,9)/rA:24nCCCCCCCOCNCSNCCCCCCCFCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;s13;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁FN₂OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.8222
Area:	518.538
Solvation:	-3.14126
Coulombic:	-32.0978

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	344.447
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.81
LogP (Chemaxon):	4.85

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