N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C12H19N5S — CID 2375700

IUPACN-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H19N5S/c1-10(2)15-12(18)17-8-6-16(7-9-17)11-13-4-3-5-14-11/h3-5,10H,6-9H2,1-2H3,(H,15,18)
InChIKeyGFVNXHCDNGIQNR-UHFFFAOYSA-N
MW265.39 g/mol
LogP0.88
Rot. Bonds2

About N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 2375700) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID2375700
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC NameN-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H19N5S/c1-10(2)15-12(18)17-8-6-16(7-9-17)11-13-4-3-5-14-11/h3-5,10H,6-9H2,1-2H3,(H,15,18)
InChIKeyGFVNXHCDNGIQNR-UHFFFAOYSA-N
XLogP0.88
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4550409
N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 8669591
N-propan-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109246934
2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]-N-propan-2-ylacetamide
CID 8914218
2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N-propan-2-ylacetamide
CID 119117614
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 98300935
ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione
CID 90699654
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253
N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18135389
N-propan-2-yl-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675626
oxalic acid;N-propan-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 651293

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 2375700) is N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is GFVNXHCDNGIQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-10(2)15-12(18)17-8-6-16(7-9-17)11-13-4-3-5-14-11/h3-5,10H,6-9H2,1-2H3,(H,15,18).
What are the key properties of N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 265.39 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2375700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).