3-propylsulfonylpropylurea

C7H16N2O3S — CID 141052084

IUPAC3-propylsulfonylpropylurea
SMILESCCCS(=O)(=O)CCCNC(N)=O
InChIInChI=1S/C7H16N2O3S/c1-2-5-13(11,12)6-3-4-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
InChIKeyJLHZFTRITOXMJH-UHFFFAOYSA-N
MW208.28 g/mol
LogP-0.13
Rot. Bonds6

About 3-propylsulfonylpropylurea

3-propylsulfonylpropylurea (PubChem CID 141052084) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-propylsulfonylpropylurea.

Molecular Properties

Compound Name3-propylsulfonylpropylurea
PubChem CID141052084
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name3-propylsulfonylpropylurea
SMILESCCCS(=O)(=O)CCCNC(N)=O
InChIInChI=1S/C7H16N2O3S/c1-2-5-13(11,12)6-3-4-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
InChIKeyJLHZFTRITOXMJH-UHFFFAOYSA-N
XLogP-0.13
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-0.13
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

1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylurea
CID 274896
(1,1-Dioxo-1lambda6-thiolan-3-yl)urea
CID 3091620
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,1-dimethylurea
CID 3113016
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
1-(3,3-Dimethylbutyl)-3-(2-ethylsulfonylethyl)urea
CID 53583214
N-butyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 56794738
1-Ethyl-1-(1-ethylsulfonylpropan-2-yl)-3-propan-2-ylurea
CID 72135788
1-butyl-3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027618
1-Butyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3091621
N-[2-(Methanesulfonyl)ethyl]carbamimidic acid
CID 250253
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-propan-2-ylurea
CID 93913811

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfonylpropylurea?
The IUPAC name of 3-propylsulfonylpropylurea (CID 141052084) is 3-propylsulfonylpropylurea.
What is the SMILES notation for 3-propylsulfonylpropylurea?
The canonical SMILES for 3-propylsulfonylpropylurea is CCCS(=O)(=O)CCCNC(N)=O.
What is the InChIKey of 3-propylsulfonylpropylurea?
The InChIKey is JLHZFTRITOXMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S/c1-2-5-13(11,12)6-3-4-9-7(8)10/h2-6H2,1H3,(H3,8,9,10).
What are the key properties of 3-propylsulfonylpropylurea?
3-propylsulfonylpropylurea has a molecular weight of 208.28 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfonylpropylurea is sourced from PubChem (CID 141052084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).