methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate

C14H21N5O2S — CID 9053685

IUPACmethyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate
SMILESCOC(=O)CCCNC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5O2S/c1-21-12(20)4-2-5-17-14(22)19-10-8-18(9-11-19)13-15-6-3-7-16-13/h3,6-7H,2,4-5,8-11H2,1H3,(H,17,22)
InChIKeyNOCSQZZUDBIKHS-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.43
Rot. Bonds5

About methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate

methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate (PubChem CID 9053685) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate
PubChem CID9053685
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Namemethyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate
SMILESCOC(=O)CCCNC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5O2S/c1-21-12(20)4-2-5-17-14(22)19-10-8-18(9-11-19)13-15-6-3-7-16-13/h3,6-7H,2,4-5,8-11H2,1H3,(H,17,22)
InChIKeyNOCSQZZUDBIKHS-UHFFFAOYSA-N
XLogP0.43
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
N-methyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4550409
4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 43076098
N-(3-methoxypropyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108943296
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2375700
methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111219674
N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205704
N-(cyanomethyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 43315831
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 43537360

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate?
The IUPAC name of methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate (CID 9053685) is methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate is COC(=O)CCCNC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate?
The InChIKey is NOCSQZZUDBIKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-21-12(20)4-2-5-17-14(22)19-10-8-18(9-11-19)13-15-6-3-7-16-13/h3,6-7H,2,4-5,8-11H2,1H3,(H,17,22).
What are the key properties of methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate?
methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate has a molecular weight of 323.42 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate is sourced from PubChem (CID 9053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).