1,3-bis(5-tert-butylsulfonylpentyl)urea

C19H40N2O5S2 — CID 58436627

IUPAC1,3-bis(5-tert-butylsulfonylpentyl)urea
SMILESCC(C)(C)S(=O)(=O)CCCCCNC(=O)NCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H40N2O5S2/c1-18(2,3)27(23,24)15-11-7-9-13-20-17(22)21-14-10-8-12-16-28(25,26)19(4,5)6/h7-16H2,1-6H3,(H2,20,21,22)
InChIKeyUXGTYEPBABAHOG-UHFFFAOYSA-N
MW440.67 g/mol
LogP3.05
Rot. Bonds12

About 1,3-bis(5-tert-butylsulfonylpentyl)urea

1,3-bis(5-tert-butylsulfonylpentyl)urea (PubChem CID 58436627) has the molecular formula C19H40N2O5S2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 1,3-bis(5-tert-butylsulfonylpentyl)urea.

Molecular Properties

Compound Name1,3-bis(5-tert-butylsulfonylpentyl)urea
PubChem CID58436627
Molecular FormulaC19H40N2O5S2
Molecular Weight440.67 g/mol
Exact Mass440.24
IUPAC Name1,3-bis(5-tert-butylsulfonylpentyl)urea
SMILESCC(C)(C)S(=O)(=O)CCCCCNC(=O)NCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H40N2O5S2/c1-18(2,3)27(23,24)15-11-7-9-13-20-17(22)21-14-10-8-12-16-28(25,26)19(4,5)6/h7-16H2,1-6H3,(H2,20,21,22)
InChIKeyUXGTYEPBABAHOG-UHFFFAOYSA-N
XLogP3.05
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Hexane-1,6-diylbis[3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea]
CID 3627090
Urea, N,N'-bis[6-(methylsulfinyl)hexyl]-, (+/-)-
CID 605319
6-methylsulfinyl-6'-methylthio-N,N'-di-n-hexylurea
CID 13961630
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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97098341
1-[(1,1-Dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea
CID 100726626
1-[(1,1-Dioxothiolan-2-yl)methyl]-3-pentylurea
CID 71847560
1-Methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea
CID 71876251
1,3-Bis(11-methylsulfinylundecyl)urea
CID 15934921
1-Decyl-3-(2-octylsulfinylethyl)urea
CID 21259931

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-tert-butylsulfonylpentyl)urea?
The IUPAC name of 1,3-bis(5-tert-butylsulfonylpentyl)urea (CID 58436627) is 1,3-bis(5-tert-butylsulfonylpentyl)urea.
What is the SMILES notation for 1,3-bis(5-tert-butylsulfonylpentyl)urea?
The canonical SMILES for 1,3-bis(5-tert-butylsulfonylpentyl)urea is CC(C)(C)S(=O)(=O)CCCCCNC(=O)NCCCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1,3-bis(5-tert-butylsulfonylpentyl)urea?
The InChIKey is UXGTYEPBABAHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2O5S2/c1-18(2,3)27(23,24)15-11-7-9-13-20-17(22)21-14-10-8-12-16-28(25,26)19(4,5)6/h7-16H2,1-6H3,(H2,20,21,22).
What are the key properties of 1,3-bis(5-tert-butylsulfonylpentyl)urea?
1,3-bis(5-tert-butylsulfonylpentyl)urea has a molecular weight of 440.67 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-tert-butylsulfonylpentyl)urea is sourced from PubChem (CID 58436627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).