2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide

C12H19N5OS — CID 107547005

IUPAC2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C12H19N5OS/c1-4-14-10(18)7-17(5-2)12-15-8(3)6-9(16-12)11(13)19/h6H,4-5,7H2,1-3H3,(H2,13,19)(H,14,18)
InChIKeyXUMYDBHQXNOSOJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.38
Rot. Bonds6

About 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide

2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide (PubChem CID 107547005) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide
PubChem CID107547005
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C12H19N5OS/c1-4-14-10(18)7-17(5-2)12-15-8(3)6-9(16-12)11(13)19/h6H,4-5,7H2,1-3H3,(H2,13,19)(H,14,18)
InChIKeyXUMYDBHQXNOSOJ-UHFFFAOYSA-N
XLogP0.38
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.38
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

3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-ethylpropanamide
CID 6483849
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydro-1H-imidazole-1-carbothioamide
CID 753519
1-[2-[Cyano-(4,6-dimethyl-2-pyrimidinyl)amino]-1-oxoethyl]-4-piperidinecarboxamide
CID 666064
N-cyclohexyl-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-4,5-dihydro-1H-imidazole-1-carboxamide
CID 938501
2-[(4,6-dimethyl-2-pyrimidinyl)amino]-N-methyl-4,5-dihydro-1H-imidazole-1-carbothioamide
CID 938883
2-(4,6-dimethylpyrimidin-2-ylthio)-N-cyclopentylacetamide
CID 2772852
N-[3-(diethylamino)propyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 2496710
2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide
CID 2909654
2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-N,N-diethyl-propionamide
CID 3130268
2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-N,N-diethyl-acetamide
CID 1903179
1-(4,6-Dimethylpyrimidin-2-yl)-2-imino-3-methylimidazolidin-4-one
CID 742816
4-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-methyl-2-pyrrolidinone
CID 45182021

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide (CID 107547005) is 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)c1nc(C)cc(C(N)=S)n1.
What is the InChIKey of 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide?
The InChIKey is XUMYDBHQXNOSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-4-14-10(18)7-17(5-2)12-15-8(3)6-9(16-12)11(13)19/h6H,4-5,7H2,1-3H3,(H2,13,19)(H,14,18).
What are the key properties of 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide?
2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide has a molecular weight of 281.38 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 107547005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).