1,3-bis(2-sulfanylethyl)urea

C5H12N2OS2 — CID 71374118

IUPAC1,3-bis(2-sulfanylethyl)urea
SMILESO=C(NCCS)NCCS
InChIInChI=1S/C5H12N2OS2/c8-5(6-1-3-9)7-2-4-10/h9-10H,1-4H2,(H2,6,7,8)
InChIKeyZSMQMFWXMRCFOR-UHFFFAOYSA-N
MW180.30 g/mol
LogP0.15
Rot. Bonds4

About 1,3-bis(2-sulfanylethyl)urea

1,3-bis(2-sulfanylethyl)urea (PubChem CID 71374118) has the molecular formula C5H12N2OS2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 1,3-bis(2-sulfanylethyl)urea.

Molecular Properties

Compound Name1,3-bis(2-sulfanylethyl)urea
PubChem CID71374118
Molecular FormulaC5H12N2OS2
Molecular Weight180.30 g/mol
Exact Mass180.04
IUPAC Name1,3-bis(2-sulfanylethyl)urea
SMILESO=C(NCCS)NCCS
InChIInChI=1S/C5H12N2OS2/c8-5(6-1-3-9)7-2-4-10/h9-10H,1-4H2,(H2,6,7,8)
InChIKeyZSMQMFWXMRCFOR-UHFFFAOYSA-N
XLogP0.15
TPSA41.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 1,3-bis(2-sulfanylethyl)urea?
The IUPAC name of 1,3-bis(2-sulfanylethyl)urea (CID 71374118) is 1,3-bis(2-sulfanylethyl)urea.
What is the SMILES notation for 1,3-bis(2-sulfanylethyl)urea?
The canonical SMILES for 1,3-bis(2-sulfanylethyl)urea is O=C(NCCS)NCCS.
What is the InChIKey of 1,3-bis(2-sulfanylethyl)urea?
The InChIKey is ZSMQMFWXMRCFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS2/c8-5(6-1-3-9)7-2-4-10/h9-10H,1-4H2,(H2,6,7,8).
What are the key properties of 1,3-bis(2-sulfanylethyl)urea?
1,3-bis(2-sulfanylethyl)urea has a molecular weight of 180.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-sulfanylethyl)urea is sourced from PubChem (CID 71374118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).