pentylsulfonylthiourea

C6H14N2O2S2 — CID 87745265

IUPACpentylsulfonylthiourea
SMILESCCCCCS(=O)(=O)NC(N)=S
InChIInChI=1S/C6H14N2O2S2/c1-2-3-4-5-12(9,10)8-6(7)11/h2-5H2,1H3,(H3,7,8,11)
InChIKeyDWPRVDMDCYTDGH-UHFFFAOYSA-N
MW210.32 g/mol
LogP0.34
Rot. Bonds5

About pentylsulfonylthiourea

pentylsulfonylthiourea (PubChem CID 87745265) has the molecular formula C6H14N2O2S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is pentylsulfonylthiourea.

Molecular Properties

Compound Namepentylsulfonylthiourea
PubChem CID87745265
Molecular FormulaC6H14N2O2S2
Molecular Weight210.32 g/mol
Exact Mass210.05
IUPAC Namepentylsulfonylthiourea
SMILESCCCCCS(=O)(=O)NC(N)=S
InChIInChI=1S/C6H14N2O2S2/c1-2-3-4-5-12(9,10)8-6(7)11/h2-5H2,1H3,(H3,7,8,11)
InChIKeyDWPRVDMDCYTDGH-UHFFFAOYSA-N
XLogP0.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl isothiourea mesylate
CID 166611119
N-butylsulfonylmethanethioamide
CID 53698004
1-Pentylsulfonyl-1-sulfanylurea
CID 87734957
Pentylsulfonylsulfanylurea
CID 87745266
2-Pentylsulfonylguanidine
CID 87966228
N-pentylsulfonylcarbamothioyl chloride
CID 88809308
N-cyanohexane-1-sulfonamide
CID 90944559
N-cyanopentane-1-sulfonamide
CID 91424955
CID 121393592
CID 121393592
Thiouronium-ethan sulfonate
CID 136365322
Carbamothioylazanium;propane-1-sulfonate
CID 136414077
Sodium;propane-1-sulfonate;thiourea
CID 157880973

Frequently Asked Questions

What is the IUPAC name of pentylsulfonylthiourea?
The IUPAC name of pentylsulfonylthiourea (CID 87745265) is pentylsulfonylthiourea.
What is the SMILES notation for pentylsulfonylthiourea?
The canonical SMILES for pentylsulfonylthiourea is CCCCCS(=O)(=O)NC(N)=S.
What is the InChIKey of pentylsulfonylthiourea?
The InChIKey is DWPRVDMDCYTDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S2/c1-2-3-4-5-12(9,10)8-6(7)11/h2-5H2,1H3,(H3,7,8,11).
What are the key properties of pentylsulfonylthiourea?
pentylsulfonylthiourea has a molecular weight of 210.32 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentylsulfonylthiourea is sourced from PubChem (CID 87745265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).