ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

C20H28N4OS — CID 143598440

IUPACethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESCC.CC.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C)c2s1
InChIInChI=1S/C16H16N4OS.2C2H6/c1-3-18-15(21)20-16-19-13-8-12(7-10(2)14(13)22-16)11-5-4-6-17-9-11;2*1-2/h4-9H,3H2,1-2H3,(H2,18,19,20,21);2*1-2H3
InChIKeyGMRGJFWYNHCIFI-UHFFFAOYSA-N
MW372.54 g/mol
LogP5.86
Rot. Bonds3

About ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 143598440) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Nameethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
PubChem CID143598440
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Nameethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESCC.CC.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C)c2s1
InChIInChI=1S/C16H16N4OS.2C2H6/c1-3-18-15(21)20-16-19-13-8-12(7-10(2)14(13)22-16)11-5-4-6-17-9-11;2*1-2/h4-9H,3H2,1-2H3,(H2,18,19,20,21);2*1-2H3
InChIKeyGMRGJFWYNHCIFI-UHFFFAOYSA-N
XLogP5.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399
1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
CID 24864583
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane
CID 143598428
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
1-ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 24864398
N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide
CID 90693487
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-ethyl-3-[5-(2-methyl-1,3-thiazol-5-yl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
CID 68835955
1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 141332443

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (CID 143598440) is ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is CC.CC.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C)c2s1.
What is the InChIKey of ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is GMRGJFWYNHCIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS.2C2H6/c1-3-18-15(21)20-16-19-13-8-12(7-10(2)14(13)22-16)11-5-4-6-17-9-11;2*1-2/h4-9H,3H2,1-2H3,(H2,18,19,20,21);2*1-2H3.
What are the key properties of ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 372.54 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 143598440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).