[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride

C16H19ClN4OS — CID 22617971

IUPAC[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
SMILESCOc1ccnc(N2CCN(C(=S)c3ccccc3)CC2)n1.Cl
InChIInChI=1S/C16H18N4OS.ClH/c1-21-14-7-8-17-16(18-14)20-11-9-19(10-12-20)15(22)13-5-3-2-4-6-13;/h2-8H,9-12H2,1H3;1H
InChIKeyKCHXERANRBLLMV-UHFFFAOYSA-N
MW350.88 g/mol
LogP2.40
Rot. Bonds3

About [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride

[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride (PubChem CID 22617971) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride.

Molecular Properties

Compound Name[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
PubChem CID22617971
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
SMILESCOc1ccnc(N2CCN(C(=S)c3ccccc3)CC2)n1.Cl
InChIInChI=1S/C16H18N4OS.ClH/c1-21-14-7-8-17-16(18-14)20-11-9-19(10-12-20)15(22)13-5-3-2-4-6-13;/h2-8H,9-12H2,1H3;1H
InChIKeyKCHXERANRBLLMV-UHFFFAOYSA-N
XLogP2.40
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
(3-fluorophenyl)-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 22617927
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 95145272
4-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 154829857
(2S)-2-methoxy-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 95589754
1-(4-methoxypyrimidin-2-yl)-4-(4-phenylphenyl)piperidin-4-ol
CID 139008893
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 47340436
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780
4-methoxy-2-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyrimidine
CID 47528578
2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 56815321
4-methoxy-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 133314057

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride?
The IUPAC name of [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride (CID 22617971) is [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride.
What is the SMILES notation for [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride?
The canonical SMILES for [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride is COc1ccnc(N2CCN(C(=S)c3ccccc3)CC2)n1.Cl.
What is the InChIKey of [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride?
The InChIKey is KCHXERANRBLLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS.ClH/c1-21-14-7-8-17-16(18-14)20-11-9-19(10-12-20)15(22)13-5-3-2-4-6-13;/h2-8H,9-12H2,1H3;1H.
What are the key properties of [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride?
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride has a molecular weight of 350.88 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride is sourced from PubChem (CID 22617971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).