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

C16H17FN2OS — CID 64766178

IUPAC4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1COCCCc1ccncc1
InChIInChI=1S/C16H17FN2OS/c17-14-3-4-15(16(18)21)13(10-14)11-20-9-1-2-12-5-7-19-8-6-12/h3-8,10H,1-2,9,11H2,(H2,18,21)
InChIKeyJACXDJSSEPYZEF-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.00
Rot. Bonds7

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

4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide (PubChem CID 64766178) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide
PubChem CID64766178
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1COCCCc1ccncc1
InChIInChI=1S/C16H17FN2OS/c17-14-3-4-15(16(18)21)13(10-14)11-20-9-1-2-12-5-7-19-8-6-12/h3-8,10H,1-2,9,11H2,(H2,18,21)
InChIKeyJACXDJSSEPYZEF-UHFFFAOYSA-N
XLogP3.00
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)aniline
CID 43443918
[5-fluoro-2-(3-pyridin-4-ylpropoxymethyl)phenyl]methanamine
CID 63289557
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
4-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
5-fluoro-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
CID 63668335
5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide
CID 63293162
4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
CID 64765996
[2-methoxy-5-(3-pyridin-4-ylpropoxymethyl)phenyl]methanamine
CID 65338927
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
CID 81037735
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide (CID 64766178) is 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide is NC(=S)c1ccc(F)cc1COCCCc1ccncc1.
What is the InChIKey of 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide?
The InChIKey is JACXDJSSEPYZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-14-3-4-15(16(18)21)13(10-14)11-20-9-1-2-12-5-7-19-8-6-12/h3-8,10H,1-2,9,11H2,(H2,18,21).
What are the key properties of 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide?
4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide has a molecular weight of 304.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 64766178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).