methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate

C7H9N3O2S2 — CID 2743511

IUPACmethyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate
SMILESCSC(=S)NNC(=O)c1cc(C)on1
InChIInChI=1S/C7H9N3O2S2/c1-4-3-5(10-12-4)6(11)8-9-7(13)14-2/h3H,1-2H3,(H,8,11)(H,9,13)
InChIKeyUSVMCYGYQHGQAM-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.87
Rot. Bonds1

About methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate

methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate (PubChem CID 2743511) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate
PubChem CID2743511
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Namemethyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate
SMILESCSC(=S)NNC(=O)c1cc(C)on1
InChIInChI=1S/C7H9N3O2S2/c1-4-3-5(10-12-4)6(11)8-9-7(13)14-2/h3H,1-2H3,(H,8,11)(H,9,13)
InChIKeyUSVMCYGYQHGQAM-UHFFFAOYSA-N
XLogP0.87
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate?
The IUPAC name of methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate (CID 2743511) is methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate.
What is the SMILES notation for methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate?
The canonical SMILES for methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate is CSC(=S)NNC(=O)c1cc(C)on1.
What is the InChIKey of methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate?
The InChIKey is USVMCYGYQHGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-4-3-5(10-12-4)6(11)8-9-7(13)14-2/h3H,1-2H3,(H,8,11)(H,9,13).
What are the key properties of methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate?
methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate has a molecular weight of 231.30 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioate is sourced from PubChem (CID 2743511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).