3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea

C17H24N2O3S — CID 99788559

IUPAC3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
SMILESCN(CC1(c2ccccc2)CC1)C(=O)NC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-19(13-17(9-10-17)14-6-3-2-4-7-14)16(20)18-12-15-8-5-11-23(15,21)22/h2-4,6-7,15H,5,8-13H2,1H3,(H,18,20)/t15-/m1/s1
InChIKeyHOWRRLLMNSDNDN-OAHLLOKOSA-N
MW336.46 g/mol
LogP1.94
Rot. Bonds5

About 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea

3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea (PubChem CID 99788559) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
PubChem CID99788559
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
SMILESCN(CC1(c2ccccc2)CC1)C(=O)NC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-19(13-17(9-10-17)14-6-3-2-4-7-14)16(20)18-12-15-8-5-11-23(15,21)22/h2-4,6-7,15H,5,8-13H2,1H3,(H,18,20)/t15-/m1/s1
InChIKeyHOWRRLLMNSDNDN-OAHLLOKOSA-N
XLogP1.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
The IUPAC name of 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea (CID 99788559) is 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea.
What is the SMILES notation for 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
The canonical SMILES for 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea is CN(CC1(c2ccccc2)CC1)C(=O)NC[C@H]1CCCS1(=O)=O.
What is the InChIKey of 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
The InChIKey is HOWRRLLMNSDNDN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-19(13-17(9-10-17)14-6-3-2-4-7-14)16(20)18-12-15-8-5-11-23(15,21)22/h2-4,6-7,15H,5,8-13H2,1H3,(H,18,20)/t15-/m1/s1.
What are the key properties of 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea has a molecular weight of 336.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea is sourced from PubChem (CID 99788559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).