3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea

C5H11N3OS2 — CID 57104030

IUPAC3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea
SMILESO=C(NC1CCNC1)N(S)S
InChIInChI=1S/C5H11N3OS2/c9-5(8(10)11)7-4-1-2-6-3-4/h4,6,10-11H,1-3H2,(H,7,9)
InChIKeyNODFAKSVUUMTQA-UHFFFAOYSA-N
MW193.30 g/mol
LogP0.05
Rot. Bonds1

About 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea

3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea (PubChem CID 57104030) has the molecular formula C5H11N3OS2 and a molecular weight of 193.30 g/mol. Its IUPAC name is 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea.

Molecular Properties

Compound Name3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea
PubChem CID57104030
Molecular FormulaC5H11N3OS2
Molecular Weight193.30 g/mol
Exact Mass193.03
IUPAC Name3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea
SMILESO=C(NC1CCNC1)N(S)S
InChIInChI=1S/C5H11N3OS2/c9-5(8(10)11)7-4-1-2-6-3-4/h4,6,10-11H,1-3H2,(H,7,9)
InChIKeyNODFAKSVUUMTQA-UHFFFAOYSA-N
XLogP0.05
TPSA44.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.30
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea?
The IUPAC name of 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea (CID 57104030) is 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea.
What is the SMILES notation for 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea?
The canonical SMILES for 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea is O=C(NC1CCNC1)N(S)S.
What is the InChIKey of 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea?
The InChIKey is NODFAKSVUUMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS2/c9-5(8(10)11)7-4-1-2-6-3-4/h4,6,10-11H,1-3H2,(H,7,9).
What are the key properties of 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea?
3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea has a molecular weight of 193.30 g/mol, XLogP of 0.05, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-yl-1,1-bis(sulfanyl)urea is sourced from PubChem (CID 57104030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).