N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide

C9H18N4S2 — CID 57117951

IUPACN-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide
SMILESCC1CCN(C)N1C(=S)NC(=S)N(C)C
InChIInChI=1S/C9H18N4S2/c1-7-5-6-12(4)13(7)9(15)10-8(14)11(2)3/h7H,5-6H2,1-4H3,(H,10,14,15)
InChIKeyLBUUHKAANLUKTF-UHFFFAOYSA-N
MW246.40 g/mol
LogP0.65
Rot. Bonds

About N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide

N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide (PubChem CID 57117951) has the molecular formula C9H18N4S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide
PubChem CID57117951
Molecular FormulaC9H18N4S2
Molecular Weight246.40 g/mol
Exact Mass246.10
IUPAC NameN-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide
SMILESCC1CCN(C)N1C(=S)NC(=S)N(C)C
InChIInChI=1S/C9H18N4S2/c1-7-5-6-12(4)13(7)9(15)10-8(14)11(2)3/h7H,5-6H2,1-4H3,(H,10,14,15)
InChIKeyLBUUHKAANLUKTF-UHFFFAOYSA-N
XLogP0.65
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide?
The IUPAC name of N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide (CID 57117951) is N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide.
What is the SMILES notation for N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide?
The canonical SMILES for N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide is CC1CCN(C)N1C(=S)NC(=S)N(C)C.
What is the InChIKey of N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide?
The InChIKey is LBUUHKAANLUKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S2/c1-7-5-6-12(4)13(7)9(15)10-8(14)11(2)3/h7H,5-6H2,1-4H3,(H,10,14,15).
What are the key properties of N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide?
N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide has a molecular weight of 246.40 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 57117951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).