[(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea

C5H9N3O3S — CID 60728931

IUPAC[(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea
SMILESNC(=O)N/N=C1/CCS(=O)(=O)C1
InChIInChI=1S/C5H9N3O3S/c6-5(9)8-7-4-1-2-12(10,11)3-4/h1-3H2,(H3,6,8,9)/b7-4-
InChIKeyBPHNJEVFSYQPOQ-DAXSKMNVSA-N
MW191.21 g/mol
LogP-1.17
Rot. Bonds1

About [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea

[(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea (PubChem CID 60728931) has the molecular formula C5H9N3O3S and a molecular weight of 191.21 g/mol. Its IUPAC name is [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea.

Molecular Properties

Compound Name[(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea
PubChem CID60728931
Molecular FormulaC5H9N3O3S
Molecular Weight191.21 g/mol
Exact Mass191.04
IUPAC Name[(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea
SMILESNC(=O)N/N=C1/CCS(=O)(=O)C1
InChIInChI=1S/C5H9N3O3S/c6-5(9)8-7-4-1-2-12(10,11)3-4/h1-3H2,(H3,6,8,9)/b7-4-
InChIKeyBPHNJEVFSYQPOQ-DAXSKMNVSA-N
XLogP-1.17
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea?
The IUPAC name of [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea (CID 60728931) is [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea.
What is the SMILES notation for [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea?
The canonical SMILES for [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea is NC(=O)N/N=C1/CCS(=O)(=O)C1.
What is the InChIKey of [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea?
The InChIKey is BPHNJEVFSYQPOQ-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H9N3O3S/c6-5(9)8-7-4-1-2-12(10,11)3-4/h1-3H2,(H3,6,8,9)/b7-4-.
What are the key properties of [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea?
[(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea has a molecular weight of 191.21 g/mol, XLogP of -1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1,1-dioxothiolan-3-ylidene)amino]urea is sourced from PubChem (CID 60728931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).