N-butan-2-yl-4-methylpiperazine-1-carbothioamide

C10H21N3S — CID 3192018

IUPACN-butan-2-yl-4-methylpiperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(C)CC1
InChIInChI=1S/C10H21N3S/c1-4-9(2)11-10(14)13-7-5-12(3)6-8-13/h9H,4-8H2,1-3H3,(H,11,14)
InChIKeyQZQNRMZIERUORP-UHFFFAOYSA-N
MW215.37 g/mol
LogP0.91
Rot. Bonds2

About N-butan-2-yl-4-methylpiperazine-1-carbothioamide

N-butan-2-yl-4-methylpiperazine-1-carbothioamide (PubChem CID 3192018) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is N-butan-2-yl-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butan-2-yl-4-methylpiperazine-1-carbothioamide
PubChem CID3192018
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC NameN-butan-2-yl-4-methylpiperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(C)CC1
InChIInChI=1S/C10H21N3S/c1-4-9(2)11-10(14)13-7-5-12(3)6-8-13/h9H,4-8H2,1-3H3,(H,11,14)
InChIKeyQZQNRMZIERUORP-UHFFFAOYSA-N
XLogP0.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-butan-2-yl-4-methylpiperazine-1-carbothioamide (CID 3192018) is N-butan-2-yl-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butan-2-yl-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-butan-2-yl-4-methylpiperazine-1-carbothioamide is CCC(C)NC(=S)N1CCN(C)CC1.
What is the InChIKey of N-butan-2-yl-4-methylpiperazine-1-carbothioamide?
The InChIKey is QZQNRMZIERUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-4-9(2)11-10(14)13-7-5-12(3)6-8-13/h9H,4-8H2,1-3H3,(H,11,14).
What are the key properties of N-butan-2-yl-4-methylpiperazine-1-carbothioamide?
N-butan-2-yl-4-methylpiperazine-1-carbothioamide has a molecular weight of 215.37 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 3192018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).