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

C19H22FN3OS — CID 4095867

IUPAC3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCCN(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)
InChIKeyCVPTVBGYYWRXAP-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.70
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide (PubChem CID 4095867) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
PubChem CID4095867
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCCN(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)
InChIKeyCVPTVBGYYWRXAP-UHFFFAOYSA-N
XLogP3.70
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide (CID 4095867) is 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide is COc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide?
The InChIKey is CVPTVBGYYWRXAP-UHFFFAOYSA-N. 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).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide?
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide has a molecular weight of 359.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4095867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).