1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C14H28N2O3S — CID 2831178

IUPAC1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCCCCN(CCCC)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H28N2O3S/c1-4-6-9-16(10-7-5-2)13(17)15-14(3)8-11-20(18,19)12-14/h4-12H2,1-3H3,(H,15,17)
InChIKeyBMQDAKNSKMVGPA-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.18
Rot. Bonds7

About 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 2831178) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID2831178
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCCCCN(CCCC)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H28N2O3S/c1-4-6-9-16(10-7-5-2)13(17)15-14(3)8-11-20(18,19)12-14/h4-12H2,1-3H3,(H,15,17)
InChIKeyBMQDAKNSKMVGPA-UHFFFAOYSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carboxamide
CID 2906114
1-Isopropyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831179
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,1-dimethylurea
CID 3113016
(S)-3-(3,3-dibutylureido)-3-methyl-1lambda-tetrahydro-1H-thiophene-1,1-dione
CID 40481427
N-tert-butyl-(S)-3-mesyl-1-pyrrolidinecarboxamide
CID 97354857
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
N-(2-ethylsulfonylethyl)pyrrolidine-1-carboxamide
CID 60235265
N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide
CID 71867721
N-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidine-1-carboxamide
CID 71898013
1-Ethyl-1-(1-ethylsulfonylpropan-2-yl)-3-propan-2-ylurea
CID 72135788

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 2831178) is 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CCCCN(CCCC)C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is BMQDAKNSKMVGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-4-6-9-16(10-7-5-2)13(17)15-14(3)8-11-20(18,19)12-14/h4-12H2,1-3H3,(H,15,17).
What are the key properties of 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 304.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2831178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).