1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea

C8H16N2O2S2 — CID 18358002

IUPAC1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea
SMILESO=C(NO)NCCCCC1CCSS1
InChIInChI=1S/C8H16N2O2S2/c11-8(10-12)9-5-2-1-3-7-4-6-13-14-7/h7,12H,1-6H2,(H2,9,10,11)
InChIKeyYZTBZCBIEZBPIZ-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.00
Rot. Bonds5

About 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea

1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea (PubChem CID 18358002) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea.

Molecular Properties

Compound Name1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea
PubChem CID18358002
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea
SMILESO=C(NO)NCCCCC1CCSS1
InChIInChI=1S/C8H16N2O2S2/c11-8(10-12)9-5-2-1-3-7-4-6-13-14-7/h7,12H,1-6H2,(H2,9,10,11)
InChIKeyYZTBZCBIEZBPIZ-UHFFFAOYSA-N
XLogP2.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea?
The IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea (CID 18358002) is 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea.
What is the SMILES notation for 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea?
The canonical SMILES for 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea is O=C(NO)NCCCCC1CCSS1.
What is the InChIKey of 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea?
The InChIKey is YZTBZCBIEZBPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c11-8(10-12)9-5-2-1-3-7-4-6-13-14-7/h7,12H,1-6H2,(H2,9,10,11).
What are the key properties of 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea?
1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea has a molecular weight of 236.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea is sourced from PubChem (CID 18358002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).