N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide

C21H27FN4S — CID 23739841

IUPACN-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cccc(CN2CCCN(C(=S)NC(C)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H27FN4S/c1-16-5-3-6-20(23-16)15-25-11-4-12-26(14-13-25)21(27)24-17(2)18-7-9-19(22)10-8-18/h3,5-10,17H,4,11-15H2,1-2H3,(H,24,27)
InChIKeyHTSKCIFLPKQZBK-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.67
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide

N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide (PubChem CID 23739841) has the molecular formula C21H27FN4S and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
PubChem CID23739841
Molecular FormulaC21H27FN4S
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cccc(CN2CCCN(C(=S)NC(C)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H27FN4S/c1-16-5-3-6-20(23-16)15-25-11-4-12-26(14-13-25)21(27)24-17(2)18-7-9-19(22)10-8-18/h3,5-10,17H,4,11-15H2,1-2H3,(H,24,27)
InChIKeyHTSKCIFLPKQZBK-UHFFFAOYSA-N
XLogP3.67
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 23934915
methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3826893
(1R)-1-(4-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 81347820
4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 17374587
2-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]benzamide
CID 23853459
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
4-[(4-fluorophenyl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 78888729
1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3867256
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64948769

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide (CID 23739841) is N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide is Cc1cccc(CN2CCCN(C(=S)NC(C)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is HTSKCIFLPKQZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4S/c1-16-5-3-6-20(23-16)15-25-11-4-12-26(14-13-25)21(27)24-17(2)18-7-9-19(22)10-8-18/h3,5-10,17H,4,11-15H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 386.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 23739841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).