1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea

C15H22N2O3S — CID 3772838

IUPAC1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
SMILESCCCCN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S/c1-2-3-10-17(14-9-11-21(19,20)12-14)15(18)16-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,16,18)
InChIKeyINQKPBNVVKMZPP-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.51
Rot. Bonds5

About 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea

1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea (PubChem CID 3772838) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
PubChem CID3772838
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
SMILESCCCCN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S/c1-2-3-10-17(14-9-11-21(19,20)12-14)15(18)16-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,16,18)
InChIKeyINQKPBNVVKMZPP-UHFFFAOYSA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-phenylurea
CID 2897589
1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-(3-methylphenyl)urea
CID 3152354
N-phenylthiomorpholine-4-carboxamide
CID 831798
1-(3-Chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 2963356
1-(1,1-Dioxothiolan-3-yl)-3-(3-nitrophenyl)urea
CID 2963335
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-3-phenylurea
CID 3152349
4-(methylsulfonyl)-N-phenyl-1-piperazinecarboxamide
CID 16189290
1-(3-(Dimethylamino)phenyl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2906251
N-[2-(tert-butylthio)ethyl]-N'-phenylurea
CID 2264394
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3-phenylurea
CID 2831180
N-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-phenylthiourea
CID 2896545
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
The IUPAC name of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea (CID 3772838) is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea.
What is the SMILES notation for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
The canonical SMILES for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea is CCCCN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
The InChIKey is INQKPBNVVKMZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-3-10-17(14-9-11-21(19,20)12-14)15(18)16-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,16,18).
What are the key properties of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea has a molecular weight of 310.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylurea is sourced from PubChem (CID 3772838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).