3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide

C11H18N4S — CID 62785660

IUPAC3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide
SMILESCc1nccc(N(CCC(N)=S)C(C)C)n1
InChIInChI=1S/C11H18N4S/c1-8(2)15(7-5-10(12)16)11-4-6-13-9(3)14-11/h4,6,8H,5,7H2,1-3H3,(H2,12,16)
InChIKeyWBLHKPBHWJSNDJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.68
Rot. Bonds5

About 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide

3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide (PubChem CID 62785660) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide
PubChem CID62785660
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide
SMILESCc1nccc(N(CCC(N)=S)C(C)C)n1
InChIInChI=1S/C11H18N4S/c1-8(2)15(7-5-10(12)16)11-4-6-13-9(3)14-11/h4,6,8H,5,7H2,1-3H3,(H2,12,16)
InChIKeyWBLHKPBHWJSNDJ-UHFFFAOYSA-N
XLogP1.68
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[propan-2-yl(quinolin-2-yl)amino]propanethioamide
CID 54996763
3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide
CID 106549301
3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
CID 104776587
2-N-methyl-2-N-(2-methylpyrimidin-4-yl)propane-1,2-diamine
CID 82503810
ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83179890
N'-hydroxy-3-[(4-methylpyrimidin-2-yl)-propan-2-ylamino]propanimidamide
CID 55152105
3-[(2-hydrazinylpyrimidin-4-yl)-propan-2-ylamino]propan-1-ol
CID 80905657
2-hydrazinyl-N-propan-2-yl-N-propylpyrimidin-4-amine
CID 80895366
3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide
CID 112650348
N'-(2-methylpropyl)-N'-(2-methylpyrimidin-4-yl)propane-1,3-diamine
CID 62785653
3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
CID 62699551
3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide
CID 60922430

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide (CID 62785660) is 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide is Cc1nccc(N(CCC(N)=S)C(C)C)n1.
What is the InChIKey of 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide?
The InChIKey is WBLHKPBHWJSNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-8(2)15(7-5-10(12)16)11-4-6-13-9(3)14-11/h4,6,8H,5,7H2,1-3H3,(H2,12,16).
What are the key properties of 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide?
3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide has a molecular weight of 238.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 62785660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).