1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea

C10H20N2O2S2 — CID 124738652

IUPAC1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea
SMILESCCSCCCNC(=O)N[C@@H]1CC[S@](=O)C1
InChIInChI=1S/C10H20N2O2S2/c1-2-15-6-3-5-11-10(13)12-9-4-7-16(14)8-9/h9H,2-8H2,1H3,(H2,11,12,13)/t9-,16+/m1/s1
InChIKeyRNBVWLMSOSVNOL-ABKXIKBNSA-N
MW264.42 g/mol
LogP0.95
Rot. Bonds6

About 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea

1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea (PubChem CID 124738652) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea
PubChem CID124738652
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC Name1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea
SMILESCCSCCCNC(=O)N[C@@H]1CC[S@](=O)C1
InChIInChI=1S/C10H20N2O2S2/c1-2-15-6-3-5-11-10(13)12-9-4-7-16(14)8-9/h9H,2-8H2,1H3,(H2,11,12,13)/t9-,16+/m1/s1
InChIKeyRNBVWLMSOSVNOL-ABKXIKBNSA-N
XLogP0.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 154735349
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CID 100728941
1-cyclohexyl-3-(1-oxothiolan-3-yl)urea
CID 71865616
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
2-methyl-N-(1-oxothiolan-3-yl)prop-2-enamide
CID 155476064
1-cyclopropyl-3-(1-oxothian-4-yl)urea
CID 104594564
(2R)-2-amino-3-methyl-N-(1-oxothiolan-3-yl)butanamide
CID 131065515
1-butyl-3-(4-ethylcyclohexyl)urea
CID 78894754
2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid
CID 110184817
1-cyclopentyl-3-propylurea
CID 14343339
1-cyclobutyl-3-(3-methylsulfonylpropyl)urea
CID 115617843
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea (CID 124738652) is 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea is CCSCCCNC(=O)N[C@@H]1CC[S@](=O)C1.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea?
The InChIKey is RNBVWLMSOSVNOL-ABKXIKBNSA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-2-15-6-3-5-11-10(13)12-9-4-7-16(14)8-9/h9H,2-8H2,1H3,(H2,11,12,13)/t9-,16+/m1/s1.
What are the key properties of 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea?
1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea has a molecular weight of 264.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-3-[(1S,3R)-1-oxothiolan-3-yl]urea is sourced from PubChem (CID 124738652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).