2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide

C12H17N5OS — CID 107547985

IUPAC2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide
SMILESCC(Nc1nccc(C(N)=S)n1)C(=O)N1CCCC1
InChIInChI=1S/C12H17N5OS/c1-8(11(18)17-6-2-3-7-17)15-12-14-5-4-9(16-12)10(13)19/h4-5,8H,2-3,6-7H2,1H3,(H2,13,19)(H,14,15,16)
InChIKeyRGVAPLZWXVRJGL-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.53
Rot. Bonds4

About 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide

2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide (PubChem CID 107547985) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide
PubChem CID107547985
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide
SMILESCC(Nc1nccc(C(N)=S)n1)C(=O)N1CCCC1
InChIInChI=1S/C12H17N5OS/c1-8(11(18)17-6-2-3-7-17)15-12-14-5-4-9(16-12)10(13)19/h4-5,8H,2-3,6-7H2,1H3,(H2,13,19)(H,14,15,16)
InChIKeyRGVAPLZWXVRJGL-UHFFFAOYSA-N
XLogP0.53
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-1-yl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
CID 115584173
2-[(2-methylpyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112695203
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-1-piperidin-1-ylpropan-1-one
CID 115643799
2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112696405
2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]pyridine-4-carboxylic acid
CID 115596229
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]pyrimidine-4-carbothioamide
CID 107547660
1-piperidin-1-yl-2-(pyridin-2-ylamino)propan-1-one
CID 112551717
1-piperazin-1-yl-2-(pyrimidin-2-ylamino)propan-1-one
CID 82510577
2-[(3-aminoquinoxalin-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 102987185
ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide
CID 107547388

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide (CID 107547985) is 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide is CC(Nc1nccc(C(N)=S)n1)C(=O)N1CCCC1.
What is the InChIKey of 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide?
The InChIKey is RGVAPLZWXVRJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8(11(18)17-6-2-3-7-17)15-12-14-5-4-9(16-12)10(13)19/h4-5,8H,2-3,6-7H2,1H3,(H2,13,19)(H,14,15,16).
What are the key properties of 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide?
2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide has a molecular weight of 279.37 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).