N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide

C18H19ClFN3S — CID 4256164

IUPACN-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESFc1ccccc1CN1CCCN(C(=S)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C18H19ClFN3S/c19-15-6-3-7-16(11-15)21-18(24)23-10-4-9-22(13-23)12-14-5-1-2-8-17(14)20/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,24)
InChIKeyFXJLTTMMLBWKDB-UHFFFAOYSA-N
MW363.89 g/mol
LogP4.34
Rot. Bonds3

About N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide

N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (PubChem CID 4256164) has the molecular formula C18H19ClFN3S and a molecular weight of 363.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
PubChem CID4256164
Molecular FormulaC18H19ClFN3S
Molecular Weight363.89 g/mol
Exact Mass363.10
IUPAC NameN-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESFc1ccccc1CN1CCCN(C(=S)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C18H19ClFN3S/c19-15-6-3-7-16(11-15)21-18(24)23-10-4-9-22(13-23)12-14-5-1-2-8-17(14)20/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,24)
InChIKeyFXJLTTMMLBWKDB-UHFFFAOYSA-N
XLogP4.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (CID 4256164) is N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is Fc1ccccc1CN1CCCN(C(=S)Nc2cccc(Cl)c2)C1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The InChIKey is FXJLTTMMLBWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3S/c19-15-6-3-7-16(11-15)21-18(24)23-10-4-9-22(13-23)12-14-5-1-2-8-17(14)20/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide has a molecular weight of 363.89 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4256164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).