3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide

C21H26FN3S — CID 4095879

IUPAC3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCc1cc(C)c(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C21H26FN3S/c1-15-11-16(2)20(17(3)12-15)23-21(26)25-10-4-9-24(14-25)13-18-5-7-19(22)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyKKRSQMWWTZWPOV-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.61
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide

3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide (PubChem CID 4095879) has the molecular formula C21H26FN3S and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide
PubChem CID4095879
Molecular FormulaC21H26FN3S
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCc1cc(C)c(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C21H26FN3S/c1-15-11-16(2)20(17(3)12-15)23-21(26)25-10-4-9-24(14-25)13-18-5-7-19(22)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyKKRSQMWWTZWPOV-UHFFFAOYSA-N
XLogP4.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide (CID 4095879) is 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide is Cc1cc(C)c(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide?
The InChIKey is KKRSQMWWTZWPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3S/c1-15-11-16(2)20(17(3)12-15)23-21(26)25-10-4-9-24(14-25)13-18-5-7-19(22)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,23,26).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide?
3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide has a molecular weight of 371.53 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4095879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).