N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide

C6H7N3O2S — CID 170238020

IUPACN-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSNC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H7N3O2S/c1-12-9-6(11)4-2-5(10)8-3-7-4/h2-3H,1H3,(H,9,11)(H,7,8,10)
InChIKeyVWCNDBSGGAMZKN-UHFFFAOYSA-N
MW185.21 g/mol
LogP-0.22
Rot. Bonds2

About N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide

N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 170238020) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID170238020
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC NameN-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSNC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H7N3O2S/c1-12-9-6(11)4-2-5(10)8-3-7-4/h2-3H,1H3,(H,9,11)(H,7,8,10)
InChIKeyVWCNDBSGGAMZKN-UHFFFAOYSA-N
XLogP-0.22
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 170238020) is N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide is CSNC(=O)c1cc(=O)[nH]cn1.
What is the InChIKey of N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is VWCNDBSGGAMZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c1-12-9-6(11)4-2-5(10)8-3-7-4/h2-3H,1H3,(H,9,11)(H,7,8,10).
What are the key properties of N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 185.21 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 170238020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).