2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide

C13H19N5OS — CID 107547072

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCC(=O)N1CCCN(c2nc(C)cc(C(N)=S)n2)CC1
InChIInChI=1S/C13H19N5OS/c1-9-8-11(12(14)20)16-13(15-9)18-5-3-4-17(6-7-18)10(2)19/h8H,3-7H2,1-2H3,(H2,14,20)
InChIKeyUHIHHERLUWJEGF-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.48
Rot. Bonds2

About 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide

2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547072) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547072
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCC(=O)N1CCCN(c2nc(C)cc(C(N)=S)n2)CC1
InChIInChI=1S/C13H19N5OS/c1-9-8-11(12(14)20)16-13(15-9)18-5-3-4-17(6-7-18)10(2)19/h8H,3-7H2,1-2H3,(H2,14,20)
InChIKeyUHIHHERLUWJEGF-UHFFFAOYSA-N
XLogP0.48
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
2-(4-acetylpiperazin-1-yl)-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319468
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547028
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
N-(4-acetamidophenyl)-2-(4-acetylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326640
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904
bis[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 150598584
1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 70713868
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264
4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide
CID 55154931
6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide (CID 107547072) is 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide is CC(=O)N1CCCN(c2nc(C)cc(C(N)=S)n2)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is UHIHHERLUWJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-9-8-11(12(14)20)16-13(15-9)18-5-3-4-17(6-7-18)10(2)19/h8H,3-7H2,1-2H3,(H2,14,20).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide?
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 293.40 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).