3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide

C13H20N4S — CID 54997397

IUPAC3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide
SMILESCC(C)c1cc(N(CCC(N)=S)C2CC2)ncn1
InChIInChI=1S/C13H20N4S/c1-9(2)11-7-13(16-8-15-11)17(10-3-4-10)6-5-12(14)18/h7-10H,3-6H2,1-2H3,(H2,14,18)
InChIKeyPJLPAFYDILPFTR-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.24
Rot. Bonds6

About 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide

3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide (PubChem CID 54997397) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide
PubChem CID54997397
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide
SMILESCC(C)c1cc(N(CCC(N)=S)C2CC2)ncn1
InChIInChI=1S/C13H20N4S/c1-9(2)11-7-13(16-8-15-11)17(10-3-4-10)6-5-12(14)18/h7-10H,3-6H2,1-2H3,(H2,14,18)
InChIKeyPJLPAFYDILPFTR-UHFFFAOYSA-N
XLogP2.24
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.24
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-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide (CID 54997397) is 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide is CC(C)c1cc(N(CCC(N)=S)C2CC2)ncn1.
What is the InChIKey of 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide?
The InChIKey is PJLPAFYDILPFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-9(2)11-7-13(16-8-15-11)17(10-3-4-10)6-5-12(14)18/h7-10H,3-6H2,1-2H3,(H2,14,18).
What are the key properties of 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide?
3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide has a molecular weight of 264.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanethioamide is sourced from PubChem (CID 54997397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).