1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea

C7H13N3O2S — CID 130010775

IUPAC1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
SMILESCN(C)NC(=O)NC1CCSC1=O
InChIInChI=1S/C7H13N3O2S/c1-10(2)9-7(12)8-5-3-4-13-6(5)11/h5H,3-4H2,1-2H3,(H2,8,9,12)
InChIKeyJJHUVPQTRPDQAB-UHFFFAOYSA-N
MW203.27 g/mol
LogP-0.21
Rot. Bonds2

About 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea

1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea (PubChem CID 130010775) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
PubChem CID130010775
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
SMILESCN(C)NC(=O)NC1CCSC1=O
InChIInChI=1S/C7H13N3O2S/c1-10(2)9-7(12)8-5-3-4-13-6(5)11/h5H,3-4H2,1-2H3,(H2,8,9,12)
InChIKeyJJHUVPQTRPDQAB-UHFFFAOYSA-N
XLogP-0.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea?
The IUPAC name of 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea (CID 130010775) is 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea.
What is the SMILES notation for 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea?
The canonical SMILES for 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea is CN(C)NC(=O)NC1CCSC1=O.
What is the InChIKey of 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea?
The InChIKey is JJHUVPQTRPDQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-10(2)9-7(12)8-5-3-4-13-6(5)11/h5H,3-4H2,1-2H3,(H2,8,9,12).
What are the key properties of 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea?
1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea has a molecular weight of 203.27 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea is sourced from PubChem (CID 130010775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).