1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea

C4H7N3O2S — CID 134181164

IUPAC1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea
SMILESCN(S)C(=O)N/N=C\C=O
InChIInChI=1S/C4H7N3O2S/c1-7(10)4(9)6-5-2-3-8/h2-3,10H,1H3,(H,6,9)/b5-2-
InChIKeyMOGYNNUNUBZALA-DJWKRKHSSA-N
MW161.19 g/mol
LogP-0.34
Rot. Bonds2

About 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea

1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea (PubChem CID 134181164) has the molecular formula C4H7N3O2S and a molecular weight of 161.19 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea
PubChem CID134181164
Molecular FormulaC4H7N3O2S
Molecular Weight161.19 g/mol
Exact Mass161.03
IUPAC Name1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea
SMILESCN(S)C(=O)N/N=C\C=O
InChIInChI=1S/C4H7N3O2S/c1-7(10)4(9)6-5-2-3-8/h2-3,10H,1H3,(H,6,9)/b5-2-
InChIKeyMOGYNNUNUBZALA-DJWKRKHSSA-N
XLogP-0.34
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea?
The IUPAC name of 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea (CID 134181164) is 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea.
What is the SMILES notation for 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea?
The canonical SMILES for 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea is CN(S)C(=O)N/N=C\C=O.
What is the InChIKey of 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea?
The InChIKey is MOGYNNUNUBZALA-DJWKRKHSSA-N. The full InChI is InChI=1S/C4H7N3O2S/c1-7(10)4(9)6-5-2-3-8/h2-3,10H,1H3,(H,6,9)/b5-2-.
What are the key properties of 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea?
1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea has a molecular weight of 161.19 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea is sourced from PubChem (CID 134181164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).