N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide

C18H18F3N3S — CID 4095865

IUPACN-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESFc1ccc(CN2CCCN(C(=S)Nc3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C18H18F3N3S/c19-14-4-2-13(3-5-14)11-23-6-1-7-24(12-23)18(25)22-17-9-15(20)8-16(21)10-17/h2-5,8-10H,1,6-7,11-12H2,(H,22,25)
InChIKeyYIJMQARSZOHNOV-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.97
Rot. Bonds3

About N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide

N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (PubChem CID 4095865) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
PubChem CID4095865
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC NameN-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESFc1ccc(CN2CCCN(C(=S)Nc3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C18H18F3N3S/c19-14-4-2-13(3-5-14)11-23-6-1-7-24(12-23)18(25)22-17-9-15(20)8-16(21)10-17/h2-5,8-10H,1,6-7,11-12H2,(H,22,25)
InChIKeyYIJMQARSZOHNOV-UHFFFAOYSA-N
XLogP3.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.97
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-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The IUPAC name of N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (CID 4095865) is N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is Fc1ccc(CN2CCCN(C(=S)Nc3cc(F)cc(F)c3)C2)cc1.
What is the InChIKey of N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The InChIKey is YIJMQARSZOHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S/c19-14-4-2-13(3-5-14)11-23-6-1-7-24(12-23)18(25)22-17-9-15(20)8-16(21)10-17/h2-5,8-10H,1,6-7,11-12H2,(H,22,25).
What are the key properties of N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide has a molecular weight of 365.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4095865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).