O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate

C12H25N3OS — CID 88678315

IUPACO-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate
SMILESCOC(=S)NCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C12H25N3OS/c1-11(2)15-9-7-14(8-10-15)6-4-5-13-12(17)16-3/h11H,4-10H2,1-3H3,(H,13,17)
InChIKeyJMTAJPUFNVYSOJ-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.92
Rot. Bonds5

About O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate

O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate (PubChem CID 88678315) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate
PubChem CID88678315
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC NameO-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate
SMILESCOC(=S)NCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C12H25N3OS/c1-11(2)15-9-7-14(8-10-15)6-4-5-13-12(17)16-3/h11H,4-10H2,1-3H3,(H,13,17)
InChIKeyJMTAJPUFNVYSOJ-UHFFFAOYSA-N
XLogP0.92
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-methoxyethyl)-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
CID 55087286
3-(4-propan-2-ylpiperazin-1-yl)-N-propylpropan-1-amine
CID 61387216
1-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazine
CID 170586361
5-(4-propan-2-ylpiperazin-1-yl)pentan-1-ol
CID 22218549
1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045402
carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
CID 88677924
2-(4-propan-2-ylpiperazin-1-yl)ethanol
CID 4739630
N-(2-methylpropyl)-8-(4-propan-2-ylpiperazin-1-yl)octan-1-amine
CID 174276401
1-(7-methyloctyl)-4-propan-2-ylpiperazine
CID 168753861
1-(5-chloropentyl)-4-propan-2-ylpiperazine
CID 61288760
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579030
1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 12761702

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate?
The IUPAC name of O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate (CID 88678315) is O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate.
What is the SMILES notation for O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate?
The canonical SMILES for O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate is COC(=S)NCCCN1CCN(C(C)C)CC1.
What is the InChIKey of O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate?
The InChIKey is JMTAJPUFNVYSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-11(2)15-9-7-14(8-10-15)6-4-5-13-12(17)16-3/h11H,4-10H2,1-3H3,(H,13,17).
What are the key properties of O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate?
O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate has a molecular weight of 259.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate is sourced from PubChem (CID 88678315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).