1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea

C16H26N2O3S — CID 97224609

IUPAC1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](CNC(=O)N(C)[C@H](C)c1cccs1)CC1(C)OCCO1
InChIInChI=1S/C16H26N2O3S/c1-12(10-16(3)20-7-8-21-16)11-17-15(19)18(4)13(2)14-6-5-9-22-14/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyNEPJYJXWHAWWQI-CHWSQXEVSA-N
MW326.46 g/mol
LogP3.24
Rot. Bonds6

About 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea

1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea (PubChem CID 97224609) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
PubChem CID97224609
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](CNC(=O)N(C)[C@H](C)c1cccs1)CC1(C)OCCO1
InChIInChI=1S/C16H26N2O3S/c1-12(10-16(3)20-7-8-21-16)11-17-15(19)18(4)13(2)14-6-5-9-22-14/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyNEPJYJXWHAWWQI-CHWSQXEVSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
The IUPAC name of 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea (CID 97224609) is 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea is C[C@@H](CNC(=O)N(C)[C@H](C)c1cccs1)CC1(C)OCCO1.
What is the InChIKey of 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
The InChIKey is NEPJYJXWHAWWQI-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12(10-16(3)20-7-8-21-16)11-17-15(19)18(4)13(2)14-6-5-9-22-14/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,17,19)/t12-,13-/m1/s1.
What are the key properties of 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea has a molecular weight of 326.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 97224609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).