3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide

C19H23FN3OS+ — CID 4095860

IUPAC3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCC[NH+](Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H22FN3OS/c1-24-18-6-3-2-5-17(18)21-19(25)23-12-4-11-22(14-23)13-15-7-9-16(20)10-8-15/h2-3,5-10H,4,11-14H2,1H3,(H,21,25)/p+1
InChIKeyJRJRFMPDRBCCJE-UHFFFAOYSA-O
MW360.48 g/mol
LogP2.28
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide

3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide (PubChem CID 4095860) has the molecular formula C19H23FN3OS+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
PubChem CID4095860
Molecular FormulaC19H23FN3OS+
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCC[NH+](Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H22FN3OS/c1-24-18-6-3-2-5-17(18)21-19(25)23-12-4-11-22(14-23)13-15-7-9-16(20)10-8-15/h2-3,5-10H,4,11-14H2,1H3,(H,21,25)/p+1
InChIKeyJRJRFMPDRBCCJE-UHFFFAOYSA-O
XLogP2.28
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095866
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
(3S)-3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 51687287
(3R)-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 93490919
3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 53117301
N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564944
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 45007705
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
CID 23828847
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide (CID 4095860) is 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide is COc1ccccc1NC(=S)N1CCC[NH+](Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
The InChIKey is JRJRFMPDRBCCJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3OS/c1-24-18-6-3-2-5-17(18)21-19(25)23-12-4-11-22(14-23)13-15-7-9-16(20)10-8-15/h2-3,5-10H,4,11-14H2,1H3,(H,21,25)/p+1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide has a molecular weight of 360.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide is sourced from PubChem (CID 4095860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).