1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

C14H20F3N3O2S — CID 155043342

IUPAC1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCC(C)(C)SCNC(=O)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O2S/c1-13(2,3)23-9-20-12(21)19-7-10-4-5-18-11(6-10)22-8-14(15,16)17/h4-6H,7-9H2,1-3H3,(H2,19,20,21)
InChIKeyHVRNXVRVSFNPLT-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.31
Rot. Bonds6

About 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (PubChem CID 155043342) has the molecular formula C14H20F3N3O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
PubChem CID155043342
Molecular FormulaC14H20F3N3O2S
Molecular Weight351.39 g/mol
Exact Mass351.12
IUPAC Name1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCC(C)(C)SCNC(=O)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O2S/c1-13(2,3)23-9-20-12(21)19-7-10-4-5-18-11(6-10)22-8-14(15,16)17/h4-6H,7-9H2,1-3H3,(H2,19,20,21)
InChIKeyHVRNXVRVSFNPLT-UHFFFAOYSA-N
XLogP3.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 170431035
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]spiro[2.3]hexane-5-carboxamide
CID 178036109
N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide
CID 47044343
N-tert-butyl-2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]acetamide
CID 111384517
1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787411
ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea
CID 171787255

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (CID 155043342) is 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is CC(C)(C)SCNC(=O)NCc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The InChIKey is HVRNXVRVSFNPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2S/c1-13(2,3)23-9-20-12(21)19-7-10-4-5-18-11(6-10)22-8-14(15,16)17/h4-6H,7-9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 351.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 155043342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).