1-tert-butyl-1-[(3R)-thiolan-3-yl]urea

C9H18N2OS — CID 59831564

IUPAC1-tert-butyl-1-[(3R)-thiolan-3-yl]urea
SMILESCC(C)(C)N(C(N)=O)[C@@H]1CCSC1
InChIInChI=1S/C9H18N2OS/c1-9(2,3)11(8(10)12)7-4-5-13-6-7/h7H,4-6H2,1-3H3,(H2,10,12)/t7-/m1/s1
InChIKeyOCQVLXYWLFYYIO-SSDOTTSWSA-N
MW202.32 g/mol
LogP1.67
Rot. Bonds1

About 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea

1-tert-butyl-1-[(3R)-thiolan-3-yl]urea (PubChem CID 59831564) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-1-[(3R)-thiolan-3-yl]urea
PubChem CID59831564
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-tert-butyl-1-[(3R)-thiolan-3-yl]urea
SMILESCC(C)(C)N(C(N)=O)[C@@H]1CCSC1
InChIInChI=1S/C9H18N2OS/c1-9(2,3)11(8(10)12)7-4-5-13-6-7/h7H,4-6H2,1-3H3,(H2,10,12)/t7-/m1/s1
InChIKeyOCQVLXYWLFYYIO-SSDOTTSWSA-N
XLogP1.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea?
The IUPAC name of 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea (CID 59831564) is 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea?
The canonical SMILES for 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea is CC(C)(C)N(C(N)=O)[C@@H]1CCSC1.
What is the InChIKey of 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea?
The InChIKey is OCQVLXYWLFYYIO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-9(2,3)11(8(10)12)7-4-5-13-6-7/h7H,4-6H2,1-3H3,(H2,10,12)/t7-/m1/s1.
What are the key properties of 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea?
1-tert-butyl-1-[(3R)-thiolan-3-yl]urea has a molecular weight of 202.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(3R)-thiolan-3-yl]urea is sourced from PubChem (CID 59831564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).