1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea

C14H18F3N3O2S — CID 167776517

IUPAC1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea
SMILESCOc1ccc(CNC(=O)NC2(C(F)(F)F)CCSCC2)cn1
InChIInChI=1S/C14H18F3N3O2S/c1-22-11-3-2-10(8-18-11)9-19-12(21)20-13(14(15,16)17)4-6-23-7-5-13/h2-3,8H,4-7,9H2,1H3,(H2,19,20,21)
InChIKeyAVUDVSXDFGQADH-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.72
Rot. Bonds4

About 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea

1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea (PubChem CID 167776517) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea.

Molecular Properties

Compound Name1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea
PubChem CID167776517
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea
SMILESCOc1ccc(CNC(=O)NC2(C(F)(F)F)CCSCC2)cn1
InChIInChI=1S/C14H18F3N3O2S/c1-22-11-3-2-10(8-18-11)9-19-12(21)20-13(14(15,16)17)4-6-23-7-5-13/h2-3,8H,4-7,9H2,1H3,(H2,19,20,21)
InChIKeyAVUDVSXDFGQADH-UHFFFAOYSA-N
XLogP2.72
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 115576607
1-[(4-fluorophenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 51324930
1-N,4-N-bis[(6-methoxy-3-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 24646071
1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 51096021
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 62992130
1-(4-aminophenyl)-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 62991565
N-[(6-methoxy-3-pyridinyl)methyl]spiro[2.4]heptane-2-carboxamide
CID 139007117
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 42930455
4-(aminomethyl)-N-[(6-methoxy-3-pyridinyl)methyl]oxane-4-carboxamide
CID 62993835
1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 94039689
2-amino-N-[(6-methoxy-3-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 82239647
N-[(6-methoxy-3-pyridinyl)methyl]-4-(methylamino)oxolane-3-carboxamide
CID 66267416

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea?
The IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea (CID 167776517) is 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea.
What is the SMILES notation for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea?
The canonical SMILES for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea is COc1ccc(CNC(=O)NC2(C(F)(F)F)CCSCC2)cn1.
What is the InChIKey of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea?
The InChIKey is AVUDVSXDFGQADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-22-11-3-2-10(8-18-11)9-19-12(21)20-13(14(15,16)17)4-6-23-7-5-13/h2-3,8H,4-7,9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea?
1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea has a molecular weight of 349.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea is sourced from PubChem (CID 167776517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).