1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea

C13H12F3N3OS2 — CID 71893810

IUPAC1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea
SMILESFC(F)(F)COc1ccc(NC(=S)NCc2cccs2)cn1
InChIInChI=1S/C13H12F3N3OS2/c14-13(15,16)8-20-11-4-3-9(6-17-11)19-12(21)18-7-10-2-1-5-22-10/h1-6H,7-8H2,(H2,18,19,21)
InChIKeyRKPFPXXNQDBJLT-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.57
Rot. Bonds5

About 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea

1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea (PubChem CID 71893810) has the molecular formula C13H12F3N3OS2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea
PubChem CID71893810
Molecular FormulaC13H12F3N3OS2
Molecular Weight347.39 g/mol
Exact Mass347.04
IUPAC Name1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea
SMILESFC(F)(F)COc1ccc(NC(=S)NCc2cccs2)cn1
InChIInChI=1S/C13H12F3N3OS2/c14-13(15,16)8-20-11-4-3-9(6-17-11)19-12(21)18-7-10-2-1-5-22-10/h1-6H,7-8H2,(H2,18,19,21)
InChIKeyRKPFPXXNQDBJLT-UHFFFAOYSA-N
XLogP3.57
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2105931
5-methyl-2-thiophen-2-yl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-oxazole-4-carboxamide
CID 55711744
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 78885801
N-cyclopropyl-N-(thiophen-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 134004580
N-[2-oxo-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]ethyl]thiophene-2-carboxamide
CID 78872024
N-(thiophen-2-ylmethyl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 3749251
ethyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 61067882
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
N-[(4-chlorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 43677152
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine;hydrochloride
CID 174836554
N-[3-(thiophene-2-carbonylamino)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55515776
1-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711207

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea?
The IUPAC name of 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea (CID 71893810) is 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea is FC(F)(F)COc1ccc(NC(=S)NCc2cccs2)cn1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea?
The InChIKey is RKPFPXXNQDBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS2/c14-13(15,16)8-20-11-4-3-9(6-17-11)19-12(21)18-7-10-2-1-5-22-10/h1-6H,7-8H2,(H2,18,19,21).
What are the key properties of 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea?
1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea has a molecular weight of 347.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea is sourced from PubChem (CID 71893810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).