ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4780316

Chemical ID:

4780316

Name [?]:

3-(2-cyclopropyl-4-methyl-pyrimidin-5-yl)-N-phenyl-1,2,4-thiadiazol-5-amine

SMILES [?]:

Cc1c(cnc(n1)C2CC2)c3nc(sn3)Nc4ccccc4

InChi [?]:

InChI=1/C16H15N5S/c1-10-13(9-17-14(18-10)11-7-8-11)15-20-16(22-21-15)19-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,18,22,9,10,4,2,8,17,3,6,11,13,5,7,16,12,15,14/E:(3,4)(5,6)(7,8)/rA:22nCCCCNCNCCCCNCSNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s8s9;s3;s11;d12;s13;d11s14;s13;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₅S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0865
Area:	507.456
Solvation:	-1.59986
Coulombic:	-33.1882

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	309.39
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	2.15
LogP (Chemaxon):	3.7

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value