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Chemical ID: 6316472

Chemical ID:

6316472

Name [?]:

1-cyclopropyl-3-(2,6-dimethylphenyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

Cc1cccc(c1NC(=S)N(Cc2ccncc2)C3CC3)C

InChi [?]:

InChI=1/C18H21N3S/c1-13-4-3-5-14(2)17(13)20-18(22)21(16-6-7-16)12-15-8-10-19-11-9-15/h3-5,8-11,16H,6-7,12H2,1-2H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,22,4,3,5,20,21,14,18,15,17,12,2,6,13,19,7,9,16,8,11,10/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:22nCCCCCCCNCSNCCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s19s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.81806
Area:	468.953
Solvation:	-1.90575
Coulombic:	-24.9055

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.446
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.71
LogP (Chemaxon):	2.82

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