3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide

C14H13FN2OS — CID 107665812

IUPAC3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCc2ccncc2)c(F)c1
InChIInChI=1S/C14H13FN2OS/c15-12-9-11(14(16)19)1-2-13(12)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H2,16,19)
InChIKeyVARPVYYDPFPUKR-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.48
Rot. Bonds5

About 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide

3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide (PubChem CID 107665812) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
PubChem CID107665812
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCc2ccncc2)c(F)c1
InChIInChI=1S/C14H13FN2OS/c15-12-9-11(14(16)19)1-2-13(12)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H2,16,19)
InChIKeyVARPVYYDPFPUKR-UHFFFAOYSA-N
XLogP2.48
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide
CID 107666368
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 43658096
(1R)-1-[3-fluoro-4-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006438
4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665739

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide (CID 107665812) is 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide is NC(=S)c1ccc(OCCc2ccncc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide?
The InChIKey is VARPVYYDPFPUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c15-12-9-11(14(16)19)1-2-13(12)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H2,16,19).
What are the key properties of 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide?
3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide has a molecular weight of 276.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 107665812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).