1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea

C11H24N2O5S3 — CID 87098580

IUPAC1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea
SMILESCS(=O)(=O)CCCCNC(=O)N(S)CCCCS(C)(=O)=O
InChIInChI=1S/C11H24N2O5S3/c1-20(15,16)9-5-3-7-12-11(14)13(19)8-4-6-10-21(2,17)18/h19H,3-10H2,1-2H3,(H,12,14)
InChIKeyKWKJVPVHOYKZJT-UHFFFAOYSA-N
MW360.52 g/mol
LogP0.49
Rot. Bonds10

About 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea

1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea (PubChem CID 87098580) has the molecular formula C11H24N2O5S3 and a molecular weight of 360.52 g/mol. Its IUPAC name is 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea.

Molecular Properties

Compound Name1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea
PubChem CID87098580
Molecular FormulaC11H24N2O5S3
Molecular Weight360.52 g/mol
Exact Mass360.08
IUPAC Name1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea
SMILESCS(=O)(=O)CCCCNC(=O)N(S)CCCCS(C)(=O)=O
InChIInChI=1S/C11H24N2O5S3/c1-20(15,16)9-5-3-7-12-11(14)13(19)8-4-6-10-21(2,17)18/h19H,3-10H2,1-2H3,(H,12,14)
InChIKeyKWKJVPVHOYKZJT-UHFFFAOYSA-N
XLogP0.49
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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CID 605319
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1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea
CID 162909052
1-(1,1-Dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 75443363
1-butyl-3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027618
1-Butyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3091621
1-[(1,1-Dioxothiolan-2-yl)methyl]-3-pentylurea
CID 71847560
1-Methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea
CID 71876251
1-Butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea
CID 15029432
1-[2-(2-Ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea
CID 20564656
4-Methylsulfonylbutylurea
CID 21886536
3-Methylsulfonylpropylurea
CID 21886625

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea?
The IUPAC name of 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea (CID 87098580) is 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea.
What is the SMILES notation for 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea?
The canonical SMILES for 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea is CS(=O)(=O)CCCCNC(=O)N(S)CCCCS(C)(=O)=O.
What is the InChIKey of 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea?
The InChIKey is KWKJVPVHOYKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O5S3/c1-20(15,16)9-5-3-7-12-11(14)13(19)8-4-6-10-21(2,17)18/h19H,3-10H2,1-2H3,(H,12,14).
What are the key properties of 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea?
1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea has a molecular weight of 360.52 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylsulfonylbutyl)-1-sulfanylurea is sourced from PubChem (CID 87098580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).