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Chemical ID: 4948596

Chemical ID:

4948596

Name [?]:

1-(4-butoxyphenyl)-3-(4-dimethylaminophenyl)-thiourea

SMILES [?]:

CCCCOc1ccc(cc1)NC(=S)Nc2ccc(cc2)N(C)C

InChi [?]:

InChI=1/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,23,24,2,3,17,21,8,10,18,20,7,11,4,16,9,19,6,13,15,12,22,5,14/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:24nCCCCOCCCCCCNCSNCCCCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅N₃OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6115
Area:	581.853
Solvation:	-2.93485
Coulombic:	-38.78

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	343.487
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.73
LogP (Chemaxon):	5.46

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value