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

C10H20N2OS — CID 59831573

IUPAC1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea
SMILESCNC(=O)N([C@H]1CCSC1)C(C)(C)C
InChIInChI=1S/C10H20N2OS/c1-10(2,3)12(9(13)11-4)8-5-6-14-7-8/h8H,5-7H2,1-4H3,(H,11,13)/t8-/m0/s1
InChIKeyAVOFEJGMPQFYDV-QMMMGPOBSA-N
MW216.35 g/mol
LogP1.93
Rot. Bonds1

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

1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea (PubChem CID 59831573) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea
PubChem CID59831573
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea
SMILESCNC(=O)N([C@H]1CCSC1)C(C)(C)C
InChIInChI=1S/C10H20N2OS/c1-10(2,3)12(9(13)11-4)8-5-6-14-7-8/h8H,5-7H2,1-4H3,(H,11,13)/t8-/m0/s1
InChIKeyAVOFEJGMPQFYDV-QMMMGPOBSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea (CID 59831573) is 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea is CNC(=O)N([C@H]1CCSC1)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea?
The InChIKey is AVOFEJGMPQFYDV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-10(2,3)12(9(13)11-4)8-5-6-14-7-8/h8H,5-7H2,1-4H3,(H,11,13)/t8-/m0/s1.
What are the key properties of 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea?
1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea has a molecular weight of 216.35 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-1-[(3S)-thiolan-3-yl]urea is sourced from PubChem (CID 59831573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).