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

C19H23FN3OS+ — CID 4095866

IUPAC3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC[NH+](Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H22FN3OS/c1-24-18-5-2-4-17(12-18)21-19(25)23-11-3-10-22(14-23)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,25)/p+1
InChIKeyCVPTVBGYYWRXAP-UHFFFAOYSA-O
MW360.48 g/mol
LogP2.28
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide (PubChem CID 4095866) has the molecular formula C19H23FN3OS+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
PubChem CID4095866
Molecular FormulaC19H23FN3OS+
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC[NH+](Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H22FN3OS/c1-24-18-5-2-4-17(12-18)21-19(25)23-11-3-10-22(14-23)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,25)/p+1
InChIKeyCVPTVBGYYWRXAP-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-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095860
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793
N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600516
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 7480755
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
3-N-[(4-fluorophenyl)methyl]-1-N-(3-methoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 53117302

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide (CID 4095866) is 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide is COc1cccc(NC(=S)N2CCC[NH+](Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
The InChIKey is CVPTVBGYYWRXAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3OS/c1-24-18-5-2-4-17(12-18)21-19(25)23-11-3-10-22(14-23)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,25)/p+1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide?
3-[(4-fluorophenyl)methyl]-N-(3-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-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide is sourced from PubChem (CID 4095866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).