3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide

C11H16N4S — CID 63208221

IUPAC3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide
SMILESCc1cnc(N(CCC(N)=S)C2CC2)nc1
InChIInChI=1S/C11H16N4S/c1-8-6-13-11(14-7-8)15(9-2-3-9)5-4-10(12)16/h6-7,9H,2-5H2,1H3,(H2,12,16)
InChIKeyRCTSZXUSSLURNW-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.43
Rot. Bonds5

About 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide

3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide (PubChem CID 63208221) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide
PubChem CID63208221
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide
SMILESCc1cnc(N(CCC(N)=S)C2CC2)nc1
InChIInChI=1S/C11H16N4S/c1-8-6-13-11(14-7-8)15(9-2-3-9)5-4-10(12)16/h6-7,9H,2-5H2,1H3,(H2,12,16)
InChIKeyRCTSZXUSSLURNW-UHFFFAOYSA-N
XLogP1.43
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.43
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-(5-methylpyrimidin-2-yl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide (CID 63208221) is 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide is Cc1cnc(N(CCC(N)=S)C2CC2)nc1.
What is the InChIKey of 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide?
The InChIKey is RCTSZXUSSLURNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-8-6-13-11(14-7-8)15(9-2-3-9)5-4-10(12)16/h6-7,9H,2-5H2,1H3,(H2,12,16).
What are the key properties of 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide?
3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide has a molecular weight of 236.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methylpyrimidin-2-yl)amino]propanethioamide is sourced from PubChem (CID 63208221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).