N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide

C13H21N5S — CID 2811495

IUPACN-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide
SMILESCCCc1cnc(N2CCN(C(=S)NC)CC2)nc1
InChIInChI=1S/C13H21N5S/c1-3-4-11-9-15-12(16-10-11)17-5-7-18(8-6-17)13(19)14-2/h9-10H,3-8H2,1-2H3,(H,14,19)
InChIKeyZNZYIZYPUAHJKT-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.06
Rot. Bonds3

About N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide

N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide (PubChem CID 2811495) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide
PubChem CID2811495
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC NameN-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide
SMILESCCCc1cnc(N2CCN(C(=S)NC)CC2)nc1
InChIInChI=1S/C13H21N5S/c1-3-4-11-9-15-12(16-10-11)17-5-7-18(8-6-17)13(19)14-2/h9-10H,3-8H2,1-2H3,(H,14,19)
InChIKeyZNZYIZYPUAHJKT-UHFFFAOYSA-N
XLogP1.06
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide (CID 2811495) is N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide is CCCc1cnc(N2CCN(C(=S)NC)CC2)nc1.
What is the InChIKey of N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide?
The InChIKey is ZNZYIZYPUAHJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-3-4-11-9-15-12(16-10-11)17-5-7-18(8-6-17)13(19)14-2/h9-10H,3-8H2,1-2H3,(H,14,19).
What are the key properties of N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide?
N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(5-propylpyrimidin-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 2811495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).