1-dodecyl-1-sulfanylurea

C13H28N2OS — CID 57291186

IUPAC1-dodecyl-1-sulfanylurea
SMILESCCCCCCCCCCCCN(S)C(N)=O
InChIInChI=1S/C13H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13(14)16/h17H,2-12H2,1H3,(H2,14,16)
InChIKeyOSXARHFBSNQSSH-UHFFFAOYSA-N
MW260.45 g/mol
LogP4.13
Rot. Bonds11

About 1-dodecyl-1-sulfanylurea

1-dodecyl-1-sulfanylurea (PubChem CID 57291186) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 1-dodecyl-1-sulfanylurea.

Molecular Properties

Compound Name1-dodecyl-1-sulfanylurea
PubChem CID57291186
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name1-dodecyl-1-sulfanylurea
SMILESCCCCCCCCCCCCN(S)C(N)=O
InChIInChI=1S/C13H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13(14)16/h17H,2-12H2,1H3,(H2,14,16)
InChIKeyOSXARHFBSNQSSH-UHFFFAOYSA-N
XLogP4.13
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl(sulfanyl)carbamic acid
CID 175548234
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-pentyl-1-sulfanylthiourea
CID 175064271
1-butyl-1-dodecylurea
CID 168918855
1-chloro-1-hexylurea
CID 175264526
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
N',N'-dioctadecyloxamide
CID 54497742
sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
butane;octanamide
CID 87511414
1-butyl-1-sulfanylthiourea
CID 174995959
di(undecyl)carbamothioic S-acid
CID 87619632

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-sulfanylurea?
The IUPAC name of 1-dodecyl-1-sulfanylurea (CID 57291186) is 1-dodecyl-1-sulfanylurea.
What is the SMILES notation for 1-dodecyl-1-sulfanylurea?
The canonical SMILES for 1-dodecyl-1-sulfanylurea is CCCCCCCCCCCCN(S)C(N)=O.
What is the InChIKey of 1-dodecyl-1-sulfanylurea?
The InChIKey is OSXARHFBSNQSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13(14)16/h17H,2-12H2,1H3,(H2,14,16).
What are the key properties of 1-dodecyl-1-sulfanylurea?
1-dodecyl-1-sulfanylurea has a molecular weight of 260.45 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-sulfanylurea is sourced from PubChem (CID 57291186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).