1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea

C17H24N2O2S — CID 98793521

IUPAC1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCO[C@@]2(CCSC2)C1)c1ccccc1
InChIInChI=1S/C17H24N2O2S/c1-13(14-5-3-2-4-6-14)18-16(20)19-15-7-9-21-17(11-15)8-10-22-12-17/h2-6,13,15H,7-12H2,1H3,(H2,18,19,20)/t13-,15-,17-/m0/s1
InChIKeyBHFJAVJJMYFHTP-QRTARXTBSA-N
MW320.46 g/mol
LogP3.10
Rot. Bonds3

About 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea

1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 98793521) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
PubChem CID98793521
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCO[C@@]2(CCSC2)C1)c1ccccc1
InChIInChI=1S/C17H24N2O2S/c1-13(14-5-3-2-4-6-14)18-16(20)19-15-7-9-21-17(11-15)8-10-22-12-17/h2-6,13,15H,7-12H2,1H3,(H2,18,19,20)/t13-,15-,17-/m0/s1
InChIKeyBHFJAVJJMYFHTP-QRTARXTBSA-N
XLogP3.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea with MolForge

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Related Compounds

1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234911
1-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-(1-phenylcyclobutyl)urea
CID 97235550
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea
CID 128676663
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
1-cyclooctyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234883
1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97235483
1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
CID 75384049
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
N-[(1S)-1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81400625
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea (CID 98793521) is 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)N[C@H]1CCO[C@@]2(CCSC2)C1)c1ccccc1.
What is the InChIKey of 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is BHFJAVJJMYFHTP-QRTARXTBSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13(14-5-3-2-4-6-14)18-16(20)19-15-7-9-21-17(11-15)8-10-22-12-17/h2-6,13,15H,7-12H2,1H3,(H2,18,19,20)/t13-,15-,17-/m0/s1.
What are the key properties of 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea?
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 320.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 98793521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).