3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide

C15H23N3S — CID 62778289

IUPAC3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide
SMILESCN1CCCN(C(CC(N)=S)c2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-17-8-5-9-18(11-10-17)14(12-15(16)19)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H2,16,19)
InChIKeyCEUQGWXCLYEEFJ-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.04
Rot. Bonds4

About 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide

3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide (PubChem CID 62778289) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide
PubChem CID62778289
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide
SMILESCN1CCCN(C(CC(N)=S)c2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-17-8-5-9-18(11-10-17)14(12-15(16)19)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H2,16,19)
InChIKeyCEUQGWXCLYEEFJ-UHFFFAOYSA-N
XLogP2.04
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.04
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

3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
3-(4-methylpiperazin-1-yl)-3-phenylpropanimidamide
CID 55117254
3-(3-methoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 102958108
3-(3-ethoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 62780124
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanethioamide
CID 62779115
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 112625605
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide
CID 62779934
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 114797720
2-(4-methyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanamine
CID 43209319
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
CID 62779946

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide (CID 62778289) is 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide is CN1CCCN(C(CC(N)=S)c2ccccc2)CC1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide?
The InChIKey is CEUQGWXCLYEEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-17-8-5-9-18(11-10-17)14(12-15(16)19)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H2,16,19).
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide?
3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide has a molecular weight of 277.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide is sourced from PubChem (CID 62778289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).