N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide

C20H27N5OS — CID 5302543

IUPACN-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide
SMILESCCCc1cc(N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)nc(C)n1
InChIInChI=1S/C20H27N5OS/c1-4-5-17-14-19(22-15(2)21-17)24-10-12-25(13-11-24)20(27)23-16-6-8-18(26-3)9-7-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27)
InChIKeyLEKLWJVHMBNTRZ-UHFFFAOYSA-N
MW385.54 g/mol
LogP3.27
Rot. Bonds5

About N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide

N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide (PubChem CID 5302543) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide
PubChem CID5302543
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide
SMILESCCCc1cc(N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)nc(C)n1
InChIInChI=1S/C20H27N5OS/c1-4-5-17-14-19(22-15(2)21-17)24-10-12-25(13-11-24)20(27)23-16-6-8-18(26-3)9-7-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27)
InChIKeyLEKLWJVHMBNTRZ-UHFFFAOYSA-N
XLogP3.27
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide (CID 5302543) is N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide is CCCc1cc(N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)nc(C)n1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide?
The InChIKey is LEKLWJVHMBNTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-4-5-17-14-19(22-15(2)21-17)24-10-12-25(13-11-24)20(27)23-16-6-8-18(26-3)9-7-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27).
What are the key properties of N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide?
N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide has a molecular weight of 385.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 5302543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).