1,3-bis(2-oxothiolan-3-yl)urea

C9H12N2O3S2 — CID 110189672

IUPAC1,3-bis(2-oxothiolan-3-yl)urea
SMILESO=C(NC1CCSC1=O)NC1CCSC1=O
InChIInChI=1S/C9H12N2O3S2/c12-7-5(1-3-15-7)10-9(14)11-6-2-4-16-8(6)13/h5-6H,1-4H2,(H2,10,11,14)
InChIKeyQGOBOHYWBPGPMN-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.35
Rot. Bonds2

About 1,3-bis(2-oxothiolan-3-yl)urea

1,3-bis(2-oxothiolan-3-yl)urea (PubChem CID 110189672) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1,3-bis(2-oxothiolan-3-yl)urea.

Molecular Properties

Compound Name1,3-bis(2-oxothiolan-3-yl)urea
PubChem CID110189672
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name1,3-bis(2-oxothiolan-3-yl)urea
SMILESO=C(NC1CCSC1=O)NC1CCSC1=O
InChIInChI=1S/C9H12N2O3S2/c12-7-5(1-3-15-7)10-9(14)11-6-2-4-16-8(6)13/h5-6H,1-4H2,(H2,10,11,14)
InChIKeyQGOBOHYWBPGPMN-UHFFFAOYSA-N
XLogP0.35
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
CID 130010775
1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
CID 40598347
N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
CID 18877472
1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
CID 40596493
N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide
CID 40569441
2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71316399
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
N-(2-oxothiolan-3-yl)formamide
CID 19374143
2-ethoxy-N-(2-oxothiolan-3-yl)acetamide
CID 655601
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-oxothiolan-3-yl)urea?
The IUPAC name of 1,3-bis(2-oxothiolan-3-yl)urea (CID 110189672) is 1,3-bis(2-oxothiolan-3-yl)urea.
What is the SMILES notation for 1,3-bis(2-oxothiolan-3-yl)urea?
The canonical SMILES for 1,3-bis(2-oxothiolan-3-yl)urea is O=C(NC1CCSC1=O)NC1CCSC1=O.
What is the InChIKey of 1,3-bis(2-oxothiolan-3-yl)urea?
The InChIKey is QGOBOHYWBPGPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c12-7-5(1-3-15-7)10-9(14)11-6-2-4-16-8(6)13/h5-6H,1-4H2,(H2,10,11,14).
What are the key properties of 1,3-bis(2-oxothiolan-3-yl)urea?
1,3-bis(2-oxothiolan-3-yl)urea has a molecular weight of 260.34 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-oxothiolan-3-yl)urea is sourced from PubChem (CID 110189672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).