ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4496695

Chemical ID:

4496695

Name [?]:

N-[[2-(3-pyridyl)-1-piperidyl]carbothioyl]thiophene-2-carboxamide

SMILES [?]:

c1cc(cnc1)C2CCCCN2C(=S)NC(=O)c3cccs3

InChi [?]:

InChI=1/C16H17N3OS2/c20-15(14-7-4-10-22-14)18-16(21)19-9-2-1-6-13(19)12-5-3-8-17-11-12/h3-5,7-8,10-11,13H,1-2,6,9H2,(H,18,20,21)

InChi Info:

AuxInfo=1/1/N:9,10,1,20,2,8,19,6,11,21,4,3,7,18,16,13,5,15,12,17,14,22/rA:22cCCCCNCCCCCCNCSNCOCCCCS/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s7s11;s12;d13;s13;s15;d16;s16;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇N₃OS₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.4308
Area:	488.39
Solvation:	-2.77894
Coulombic:	-34.6827

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	331.458
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.46
LogP (Chemaxon):	2.32

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