3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide

C11H18N4S — CID 62699551

IUPAC3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)Cc1ncccn1
InChIInChI=1S/C11H18N4S/c1-9(2)15(7-4-10(12)16)8-11-13-5-3-6-14-11/h3,5-6,9H,4,7-8H2,1-2H3,(H2,12,16)
InChIKeyOIULCMJWNSFRAG-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.36
Rot. Bonds6

About 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide

3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide (PubChem CID 62699551) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
PubChem CID62699551
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)Cc1ncccn1
InChIInChI=1S/C11H18N4S/c1-9(2)15(7-4-10(12)16)8-11-13-5-3-6-14-11/h3,5-6,9H,4,7-8H2,1-2H3,(H2,12,16)
InChIKeyOIULCMJWNSFRAG-UHFFFAOYSA-N
XLogP1.36
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.36
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-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide (CID 62699551) is 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide is CC(C)N(CCC(N)=S)Cc1ncccn1.
What is the InChIKey of 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide?
The InChIKey is OIULCMJWNSFRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-9(2)15(7-4-10(12)16)8-11-13-5-3-6-14-11/h3,5-6,9H,4,7-8H2,1-2H3,(H2,12,16).
What are the key properties of 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide?
3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide has a molecular weight of 238.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 62699551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).