3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide

C10H16N4S — CID 63224147

IUPAC3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1ncccn1
InChIInChI=1S/C10H16N4S/c1-8(6-9(11)15)14(2)7-10-12-4-3-5-13-10/h3-5,8H,6-7H2,1-2H3,(H2,11,15)
InChIKeyKEOFGFSPMKZJQD-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.97
Rot. Bonds5

About 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide

3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide (PubChem CID 63224147) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide
PubChem CID63224147
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1ncccn1
InChIInChI=1S/C10H16N4S/c1-8(6-9(11)15)14(2)7-10-12-4-3-5-13-10/h3-5,8H,6-7H2,1-2H3,(H2,11,15)
InChIKeyKEOFGFSPMKZJQD-UHFFFAOYSA-N
XLogP0.97
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.97
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 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide (CID 63224147) is 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide is CC(CC(N)=S)N(C)Cc1ncccn1.
What is the InChIKey of 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide?
The InChIKey is KEOFGFSPMKZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-8(6-9(11)15)14(2)7-10-12-4-3-5-13-10/h3-5,8H,6-7H2,1-2H3,(H2,11,15).
What are the key properties of 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide?
3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide has a molecular weight of 224.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide is sourced from PubChem (CID 63224147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).