N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C16H18ClN5S — CID 969906

IUPACN-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18ClN5S/c17-14-4-2-13(3-5-14)12-20-16(23)22-10-8-21(9-11-22)15-18-6-1-7-19-15/h1-7H,8-12H2,(H,20,23)
InChIKeyVYIFYDHXGYAAEK-UHFFFAOYSA-N
MW347.88 g/mol
LogP2.33
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 969906) has the molecular formula C16H18ClN5S and a molecular weight of 347.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID969906
Molecular FormulaC16H18ClN5S
Molecular Weight347.88 g/mol
Exact Mass347.10
IUPAC NameN-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18ClN5S/c17-14-4-2-13(3-5-14)12-20-16(23)22-10-8-21(9-11-22)15-18-6-1-7-19-15/h1-7H,8-12H2,(H,20,23)
InChIKeyVYIFYDHXGYAAEK-UHFFFAOYSA-N
XLogP2.33
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 52.33
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-[(4-chlorophenyl)methyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108507791
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 1295630
N-methyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4550409
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 969906) is N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is S=C(NCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is VYIFYDHXGYAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5S/c17-14-4-2-13(3-5-14)12-20-16(23)22-10-8-21(9-11-22)15-18-6-1-7-19-15/h1-7H,8-12H2,(H,20,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 347.88 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 969906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).