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Chemical ID: 3928654

Chemical ID:

3928654

Name [?]:

N-butyl-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-cyclopropanecarboxamide

SMILES [?]:

CCCCN(c1nnc(s1)c2ccc(cc2)Cl)C(=O)C3CC3

InChi [?]:

InChI=1/C16H18ClN3OS/c1-2-3-10-20(15(21)12-4-5-12)16-19-18-14(22-16)11-6-8-13(17)9-7-11/h6-9,12H,2-5,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,21,22,12,16,13,15,4,11,20,14,9,18,6,17,8,7,5,19,10/E:(4,5)(6,7)(8,9)/rA:22nCCCCNCNNCSCCCCCCClCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s14;s5;d18;s18;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈ClN₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8812
Area:	552.467
Solvation:	-1.93043
Coulombic:	-23.6814

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	335.852
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.78
LogP (Chemaxon):	3.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value