(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea

C21H27F3N6O4S3 — CID 91500499

IUPAC(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
SMILESCCc1csc(C)c1CN.CCc1csc(C)c1OS(=O)NC(=O)Nc1nc(OC)nc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5O4S2.C8H13NS/c1-4-7-5-26-6(2)8(7)25-27(23)21-11(22)19-10-17-9(13(14,15)16)18-12(20-10)24-3;1-3-7-5-10-6(2)8(7)4-9/h5H,4H2,1-3H3,(H2,17,18,19,20,21,22);5H,3-4,9H2,1-2H3
InChIKeyDSFXCMWWMGXWDJ-UHFFFAOYSA-N
MW580.68 g/mol
LogP4.69
Rot. Bonds8

About (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea

(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea (PubChem CID 91500499) has the molecular formula C21H27F3N6O4S3 and a molecular weight of 580.68 g/mol. Its IUPAC name is (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea.

Molecular Properties

Compound Name(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
PubChem CID91500499
Molecular FormulaC21H27F3N6O4S3
Molecular Weight580.68 g/mol
Exact Mass580.12
IUPAC Name(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
SMILESCCc1csc(C)c1CN.CCc1csc(C)c1OS(=O)NC(=O)Nc1nc(OC)nc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5O4S2.C8H13NS/c1-4-7-5-26-6(2)8(7)25-27(23)21-11(22)19-10-17-9(13(14,15)16)18-12(20-10)24-3;1-3-7-5-10-6(2)8(7)4-9/h5H,4H2,1-3H3,(H2,17,18,19,20,21,22);5H,3-4,9H2,1-2H3
InChIKeyDSFXCMWWMGXWDJ-UHFFFAOYSA-N
XLogP4.69
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
The IUPAC name of (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea (CID 91500499) is (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea.
What is the SMILES notation for (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
The canonical SMILES for (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea is CCc1csc(C)c1CN.CCc1csc(C)c1OS(=O)NC(=O)Nc1nc(OC)nc(C(F)(F)F)n1.
What is the InChIKey of (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
The InChIKey is DSFXCMWWMGXWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O4S2.C8H13NS/c1-4-7-5-26-6(2)8(7)25-27(23)21-11(22)19-10-17-9(13(14,15)16)18-12(20-10)24-3;1-3-7-5-10-6(2)8(7)4-9/h5H,4H2,1-3H3,(H2,17,18,19,20,21,22);5H,3-4,9H2,1-2H3.
What are the key properties of (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea has a molecular weight of 580.68 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea is sourced from PubChem (CID 91500499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).