ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate

C14H17N5O4S — CID 135952621

IUPACethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate
SMILESCCS/C(=N\c1c(N)n(C)c(=O)n(C)c1=O)NC(=O)c1ccco1
InChIInChI=1S/C14H17N5O4S/c1-4-24-13(17-11(20)8-6-5-7-23-8)16-9-10(15)18(2)14(22)19(3)12(9)21/h5-7H,4,15H2,1-3H3,(H,16,17,20)
InChIKeyKZPYYBGFQBOAKY-UHFFFAOYSA-N
MW351.39 g/mol
LogP0.43
Rot. Bonds3

About ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate

ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate (PubChem CID 135952621) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate
PubChem CID135952621
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Nameethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate
SMILESCCS/C(=N\c1c(N)n(C)c(=O)n(C)c1=O)NC(=O)c1ccco1
InChIInChI=1S/C14H17N5O4S/c1-4-24-13(17-11(20)8-6-5-7-23-8)16-9-10(15)18(2)14(22)19(3)12(9)21/h5-7H,4,15H2,1-3H3,(H,16,17,20)
InChIKeyKZPYYBGFQBOAKY-UHFFFAOYSA-N
XLogP0.43
TPSA124.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(ethylcarbamoyl)furan-2-carboxamide
CID 131178690
S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate
CID 23347862
N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)furan-2-carboxamide
CID 16840961
benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate
CID 137310004
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]furan-2-carboxamide
CID 110785347
N-(6-amino-1-methyl-2,4-dioxopyrimidine-5-carbothioyl)furan-2-carboxamide
CID 71778707
2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-1,1-dimethylguanidine
CID 11725470
N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]furan-2-carboxamide
CID 43303059
N-[2-(2-amino-5-bromophenyl)sulfanylacetyl]furan-2-carboxamide
CID 79533862
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] furan-2-carboxylate
CID 7814367
ethyl 1-[6-(furan-2-carbonylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 22433283

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate?
The IUPAC name of ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate (CID 135952621) is ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate.
What is the SMILES notation for ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate?
The canonical SMILES for ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate is CCS/C(=N\c1c(N)n(C)c(=O)n(C)c1=O)NC(=O)c1ccco1.
What is the InChIKey of ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate?
The InChIKey is KZPYYBGFQBOAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-4-24-13(17-11(20)8-6-5-7-23-8)16-9-10(15)18(2)14(22)19(3)12(9)21/h5-7H,4,15H2,1-3H3,(H,16,17,20).
What are the key properties of ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate?
ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate has a molecular weight of 351.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-(furan-2-carbonyl)carbamimidothioate is sourced from PubChem (CID 135952621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).