1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile

C18H21N5S — CID 10315154

IUPAC1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile
SMILESCc1nc(N2CCN(C)CC2)c(C#N)c(=S)n1Cc1ccccc1
InChIInChI=1S/C18H21N5S/c1-14-20-17(22-10-8-21(2)9-11-22)16(12-19)18(24)23(14)13-15-6-4-3-5-7-15/h3-7H,8-11,13H2,1-2H3
InChIKeyKLXCDHKIJYXZPA-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.59
Rot. Bonds3

About 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile

1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 10315154) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID10315154
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile
SMILESCc1nc(N2CCN(C)CC2)c(C#N)c(=S)n1Cc1ccccc1
InChIInChI=1S/C18H21N5S/c1-14-20-17(22-10-8-21(2)9-11-22)16(12-19)18(24)23(14)13-15-6-4-3-5-7-15/h3-7H,8-11,13H2,1-2H3
InChIKeyKLXCDHKIJYXZPA-UHFFFAOYSA-N
XLogP2.59
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile
CID 10404121
1-benzyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-one
CID 67481732
4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 45028812
1-[(3-benzyl-2-methylimidazol-4-yl)methyl]-4-methylpiperazine
CID 18685205
4-(methoxymethyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 828953
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429730
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265604
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 92909848
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157
5-amino-1-benzyl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795490
2-(5-amino-3-benzyl-2-methylimidazol-4-yl)acetonitrile
CID 98009878
4,6-dimethyl-2-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 72846547

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile (CID 10315154) is 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile is Cc1nc(N2CCN(C)CC2)c(C#N)c(=S)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is KLXCDHKIJYXZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-14-20-17(22-10-8-21(2)9-11-22)16(12-19)18(24)23(14)13-15-6-4-3-5-7-15/h3-7H,8-11,13H2,1-2H3.
What are the key properties of 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile?
1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 339.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-4-(4-methylpiperazin-1-yl)-6-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 10315154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).