S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate

C18H13F3N2O2S — CID 170235546

IUPACS-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)SCOc1cccc2ccccc12
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)16-10-13(8-9-22-16)23-17(24)26-11-25-15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,22,23,24)
InChIKeyZWTRRGIBRHKOAH-UHFFFAOYSA-N
MW378.38 g/mol
LogP5.56
Rot. Bonds4

About S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate

S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate (PubChem CID 170235546) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate.

Molecular Properties

Compound NameS-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate
PubChem CID170235546
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC NameS-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)SCOc1cccc2ccccc12
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)16-10-13(8-9-22-16)23-17(24)26-11-25-15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,22,23,24)
InChIKeyZWTRRGIBRHKOAH-UHFFFAOYSA-N
XLogP5.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3,4,5,6-pentafluorophenoxy)amino]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 130387825
2,2-dimethyl-3-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
CID 118160738
2-(4-methylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166976301
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 169075439
2,2,2-trifluoro-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 2063074
6-(3-hydroxyphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide
CID 118730959
2-chloro-6-methoxy-N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidine-4-carboxamide
CID 163252999
2-naphthalen-1-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 94848502
N-(3-chlorophenyl)-2-naphthalen-1-yloxyacetamide
CID 954547
[4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate
CID 22909976
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780

Frequently Asked Questions

What is the IUPAC name of S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate?
The IUPAC name of S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate (CID 170235546) is S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate.
What is the SMILES notation for S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate?
The canonical SMILES for S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate is O=C(Nc1ccnc(C(F)(F)F)c1)SCOc1cccc2ccccc12.
What is the InChIKey of S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate?
The InChIKey is ZWTRRGIBRHKOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c19-18(20,21)16-10-13(8-9-22-16)23-17(24)26-11-25-15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,22,23,24).
What are the key properties of S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate?
S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate has a molecular weight of 378.38 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate is sourced from PubChem (CID 170235546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).