2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide

C11H17N5OS — CID 107547064

IUPAC2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H17N5OS/c1-7(2)14-9(17)6-16(3)11-13-5-4-8(15-11)10(12)18/h4-5,7H,6H2,1-3H3,(H2,12,18)(H,14,17)
InChIKeyKWXNZBOYVQFPTB-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.07
Rot. Bonds5

About 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide

2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide (PubChem CID 107547064) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
PubChem CID107547064
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H17N5OS/c1-7(2)14-9(17)6-16(3)11-13-5-4-8(15-11)10(12)18/h4-5,7H,6H2,1-3H3,(H2,12,18)(H,14,17)
InChIKeyKWXNZBOYVQFPTB-UHFFFAOYSA-N
XLogP0.07
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.07
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

2-[(4-aminopyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 115978164
2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
CID 113320870
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
2-[methyl(1-methylsulfanylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547939
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
2-[methyl(pyrazin-2-yl)amino]-N-propan-2-ylacetamide
CID 39877236
2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
CID 107548219
2-[1-methoxypropan-2-yl(methyl)amino]pyrimidine-4-carbothioamide
CID 107546852
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637
2-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-methylamino]-N-propan-2-ylacetamide
CID 80901609

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide (CID 107547064) is 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide?
The InChIKey is KWXNZBOYVQFPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-7(2)14-9(17)6-16(3)11-13-5-4-8(15-11)10(12)18/h4-5,7H,6H2,1-3H3,(H2,12,18)(H,14,17).
What are the key properties of 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide?
2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide has a molecular weight of 267.36 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 107547064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).