1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid

C15H20F3N5O4S — CID 154886850

IUPAC1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1nsc(NC(=O)NCC(c2ccc(C)o2)N(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N5O2S.C2HF3O2/c1-8-5-6-11(20-8)10(18(3)4)7-14-12(19)16-13-15-9(2)17-21-13;3-2(4,5)1(6)7/h5-6,10H,7H2,1-4H3,(H2,14,15,16,17,19);(H,6,7)
InChIKeyMDNMDRGILMOPMC-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid

1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 154886850) has the molecular formula C15H20F3N5O4S and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID154886850
Molecular FormulaC15H20F3N5O4S
Molecular Weight423.42 g/mol
Exact Mass423.12
IUPAC Name1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1nsc(NC(=O)NCC(c2ccc(C)o2)N(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N5O2S.C2HF3O2/c1-8-5-6-11(20-8)10(18(3)4)7-14-12(19)16-13-15-9(2)17-21-13;3-2(4,5)1(6)7/h5-6,10H,7H2,1-4H3,(H2,14,15,16,17,19);(H,6,7)
InChIKeyMDNMDRGILMOPMC-UHFFFAOYSA-N
XLogP2.81
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid (CID 154886850) is 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid is Cc1nsc(NC(=O)NCC(c2ccc(C)o2)N(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is MDNMDRGILMOPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S.C2HF3O2/c1-8-5-6-11(20-8)10(18(3)4)7-14-12(19)16-13-15-9(2)17-21-13;3-2(4,5)1(6)7/h5-6,10H,7H2,1-4H3,(H2,14,15,16,17,19);(H,6,7).
What are the key properties of 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 423.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).