1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea

C13H26N2O2S — CID 99717523

IUPAC1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea
SMILESCC(C)(C)[C@@H](CCO)NC(=O)NC[C@H]1CCCS1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)11(6-7-16)15-12(17)14-9-10-5-4-8-18-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t10-,11-/m1/s1
InChIKeyKLEMFAAMJCJTTD-GHMZBOCLSA-N
MW274.43 g/mol
LogP1.98
Rot. Bonds5

About 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea

1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea (PubChem CID 99717523) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea
PubChem CID99717523
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea
SMILESCC(C)(C)[C@@H](CCO)NC(=O)NC[C@H]1CCCS1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)11(6-7-16)15-12(17)14-9-10-5-4-8-18-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t10-,11-/m1/s1
InChIKeyKLEMFAAMJCJTTD-GHMZBOCLSA-N
XLogP1.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea (CID 99717523) is 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea is CC(C)(C)[C@@H](CCO)NC(=O)NC[C@H]1CCCS1.
What is the InChIKey of 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea?
The InChIKey is KLEMFAAMJCJTTD-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,3)11(6-7-16)15-12(17)14-9-10-5-4-8-18-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t10-,11-/m1/s1.
What are the key properties of 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea?
1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea has a molecular weight of 274.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea is sourced from PubChem (CID 99717523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).