N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide

C13H12N4O3S — CID 28945240

IUPACN-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C13H12N4O3S/c14-12(21)8-2-1-3-9(6-8)15-11(19)7-17-5-4-10(18)16-13(17)20/h1-6H,7H2,(H2,14,21)(H,15,19)(H,16,18,20)
InChIKeyOBMKSKZLUOOSNB-UHFFFAOYSA-N
MW304.33 g/mol
LogP-0.19
Rot. Bonds4

About N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide

N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 28945240) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID28945240
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC NameN-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C13H12N4O3S/c14-12(21)8-2-1-3-9(6-8)15-11(19)7-17-5-4-10(18)16-13(17)20/h1-6H,7H2,(H2,14,21)(H,15,19)(H,16,18,20)
InChIKeyOBMKSKZLUOOSNB-UHFFFAOYSA-N
XLogP-0.19
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioylphenyl)-2-(4-methyl-2-oxo-1-pyridinyl)acetamide
CID 62962868
2-(2,4-dioxopyrimidin-1-yl)-N-pyridin-4-ylacetamide
CID 39953760
2-(2,4-dioxopyrimidin-1-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 26124104
[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063513
N-(3-carbamothioylphenyl)-2-piperidin-1-ylacetamide
CID 24691128
N-carbamoyl-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 63812524
2-(2,4-dioxopyrimidin-1-yl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]acetamide
CID 33272400
propyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]benzoate
CID 24514614
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
2-(2,4-dioxopyrimidin-1-yl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 60608009
N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
CID 63002679
N-(3-carbamothioylphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
CID 39147975

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide (CID 28945240) is N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide is NC(=S)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is OBMKSKZLUOOSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c14-12(21)8-2-1-3-9(6-8)15-11(19)7-17-5-4-10(18)16-13(17)20/h1-6H,7H2,(H2,14,21)(H,15,19)(H,16,18,20).
What are the key properties of N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide?
N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 304.33 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 28945240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).