N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide

C18H21N7S — CID 53257094

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cnc4nccn4c3)CC2)c1
InChIInChI=1S/C18H21N7S/c1-13-9-14(2)21-16(10-13)22-18(26)24-7-5-23(6-8-24)15-11-20-17-19-3-4-25(17)12-15/h3-4,9-12H,5-8H2,1-2H3,(H,21,22,26)
InChIKeyDHLKSIFJDSXEKL-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.26
Rot. Bonds2

About N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide (PubChem CID 53257094) has the molecular formula C18H21N7S and a molecular weight of 367.48 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide
PubChem CID53257094
Molecular FormulaC18H21N7S
Molecular Weight367.48 g/mol
Exact Mass367.16
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cnc4nccn4c3)CC2)c1
InChIInChI=1S/C18H21N7S/c1-13-9-14(2)21-16(10-13)22-18(26)24-7-5-23(6-8-24)15-11-20-17-19-3-4-25(17)12-15/h3-4,9-12H,5-8H2,1-2H3,(H,21,22,26)
InChIKeyDHLKSIFJDSXEKL-UHFFFAOYSA-N
XLogP2.26
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide (CID 53257094) is N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3cnc4nccn4c3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide?
The InChIKey is DHLKSIFJDSXEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7S/c1-13-9-14(2)21-16(10-13)22-18(26)24-7-5-23(6-8-24)15-11-20-17-19-3-4-25(17)12-15/h3-4,9-12H,5-8H2,1-2H3,(H,21,22,26).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide has a molecular weight of 367.48 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-imidazo[1,2-a]pyrimidin-6-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 53257094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).