1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C12H16F3N3OS — CID 47376434

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCN1CCc2sccc2C1)NCC(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)8-17-11(19)16-3-5-18-4-1-10-9(7-18)2-6-20-10/h2,6H,1,3-5,7-8H2,(H2,16,17,19)
InChIKeyIFZMWGJEHYGZII-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.97
Rot. Bonds4

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47376434) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47376434
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCN1CCc2sccc2C1)NCC(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)8-17-11(19)16-3-5-18-4-1-10-9(7-18)2-6-20-10/h2,6H,1,3-5,7-8H2,(H2,16,17,19)
InChIKeyIFZMWGJEHYGZII-UHFFFAOYSA-N
XLogP1.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 47376434) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCCN1CCc2sccc2C1)NCC(F)(F)F.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IFZMWGJEHYGZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c13-12(14,15)8-17-11(19)16-3-5-18-4-1-10-9(7-18)2-6-20-10/h2,6H,1,3-5,7-8H2,(H2,16,17,19).
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 307.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47376434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).