[[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea

C11H16F2N4O2S2 — CID 146611430

IUPAC[[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
SMILESCNS(=O)(=NC(N)=O)c1cc2c(s1)CCN(CC(F)F)C2
InChIInChI=1S/C11H16F2N4O2S2/c1-15-21(19,16-11(14)18)10-4-7-5-17(6-9(12)13)3-2-8(7)20-10/h4,9H,2-3,5-6H2,1H3,(H3,14,15,16,18,19)
InChIKeyNRVFXPQDHJAGCO-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.41
Rot. Bonds4

About [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea

[[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea (PubChem CID 146611430) has the molecular formula C11H16F2N4O2S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name[[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
PubChem CID146611430
Molecular FormulaC11H16F2N4O2S2
Molecular Weight338.41 g/mol
Exact Mass338.07
IUPAC Name[[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
SMILESCNS(=O)(=NC(N)=O)c1cc2c(s1)CCN(CC(F)F)C2
InChIInChI=1S/C11H16F2N4O2S2/c1-15-21(19,16-11(14)18)10-4-7-5-17(6-9(12)13)3-2-8(7)20-10/h4,9H,2-3,5-6H2,1H3,(H3,14,15,16,18,19)
InChIKeyNRVFXPQDHJAGCO-UHFFFAOYSA-N
XLogP1.41
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
The IUPAC name of [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea (CID 146611430) is [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea is CNS(=O)(=NC(N)=O)c1cc2c(s1)CCN(CC(F)F)C2.
What is the InChIKey of [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
The InChIKey is NRVFXPQDHJAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O2S2/c1-15-21(19,16-11(14)18)10-4-7-5-17(6-9(12)13)3-2-8(7)20-10/h4,9H,2-3,5-6H2,1H3,(H3,14,15,16,18,19).
What are the key properties of [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
[[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea has a molecular weight of 338.41 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2,2-difluoroethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 146611430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).