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Chemical ID: 6313321

Chemical ID:

6313321

Name [?]:

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

SMILES [?]:

CCCCc1ccc(cc1)NC(=S)N(Cc2ccccc2F)C3CC3

InChi [?]:

InChI=1/C21H25FN2S/c1-2-3-6-16-9-11-18(12-10-16)23-21(25)24(19-13-14-19)15-17-7-4-5-8-20(17)22/h4-5,7-12,19H,2-3,6,13-15H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,3,18,19,4,17,20,6,10,7,9,24,25,15,5,16,8,23,21,12,22,11,14,13/E:(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCCNCSNCCCCCCCFCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅FN₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1356
Area:	561.627
Solvation:	-1.90511
Coulombic:	-26.7501

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	356.501
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.71
LogP (Chemaxon):	6.3

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