1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea

C14H29N3O3S — CID 110823075

IUPAC1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NCC(C)(C)C)CC1
InChIInChI=1S/C14H29N3O3S/c1-5-10-21(19,20)17-8-6-12(7-9-17)16-13(18)15-11-14(2,3)4/h12H,5-11H2,1-4H3,(H2,15,16,18)
InChIKeyLJWCXXJFAKEVQK-UHFFFAOYSA-N
MW319.47 g/mol
LogP1.54
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea

1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea (PubChem CID 110823075) has the molecular formula C14H29N3O3S and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
PubChem CID110823075
Molecular FormulaC14H29N3O3S
Molecular Weight319.47 g/mol
Exact Mass319.19
IUPAC Name1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NCC(C)(C)C)CC1
InChIInChI=1S/C14H29N3O3S/c1-5-10-21(19,20)17-8-6-12(7-9-17)16-13(18)15-11-14(2,3)4/h12H,5-11H2,1-4H3,(H2,15,16,18)
InChIKeyLJWCXXJFAKEVQK-UHFFFAOYSA-N
XLogP1.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
(2S)-2-amino-3,3-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 61154783
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
1-cyclobutyl-3-(2,2-dimethylpropyl)urea
CID 115617999
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
1-(2,2-dimethylpropyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820103
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305
1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077022
1-(2-methyl-2-morpholin-4-ylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 55597433
2-(propan-2-ylamino)-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 60841652
N-(1-butylsulfonylpiperidin-4-yl)cyclopropanecarboxamide
CID 110823079

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea (CID 110823075) is 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea is CCCS(=O)(=O)N1CCC(NC(=O)NCC(C)(C)C)CC1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea?
The InChIKey is LJWCXXJFAKEVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3S/c1-5-10-21(19,20)17-8-6-12(7-9-17)16-13(18)15-11-14(2,3)4/h12H,5-11H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea?
1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea has a molecular weight of 319.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 110823075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).