2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide

C13H22N4S — CID 107546820

IUPAC2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide
SMILESCCC(CC)CN(CC)c1nccc(C(N)=S)n1
InChIInChI=1S/C13H22N4S/c1-4-10(5-2)9-17(6-3)13-15-8-7-11(16-13)12(14)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,18)
InChIKeyFSOHTVYXOCENPA-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.37
Rot. Bonds7

About 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide

2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107546820) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide
PubChem CID107546820
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide
SMILESCCC(CC)CN(CC)c1nccc(C(N)=S)n1
InChIInChI=1S/C13H22N4S/c1-4-10(5-2)9-17(6-3)13-15-8-7-11(16-13)12(14)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,18)
InChIKeyFSOHTVYXOCENPA-UHFFFAOYSA-N
XLogP2.37
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide (CID 107546820) is 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide is CCC(CC)CN(CC)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is FSOHTVYXOCENPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-4-10(5-2)9-17(6-3)13-15-8-7-11(16-13)12(14)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,18).
What are the key properties of 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide?
2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).