1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea

C16H29N3O2S — CID 100750816

IUPAC1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea
SMILESCC(C)CSCCCNC(=O)N[C@H]1CCC(=O)NC12CCC2
InChIInChI=1S/C16H29N3O2S/c1-12(2)11-22-10-4-9-17-15(21)18-13-5-6-14(20)19-16(13)7-3-8-16/h12-13H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyLHXRRIQBKZWFTC-ZDUSSCGKSA-N
MW327.49 g/mol
LogP2.27
Rot. Bonds7

About 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea

1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea (PubChem CID 100750816) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea.

Molecular Properties

Compound Name1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea
PubChem CID100750816
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea
SMILESCC(C)CSCCCNC(=O)N[C@H]1CCC(=O)NC12CCC2
InChIInChI=1S/C16H29N3O2S/c1-12(2)11-22-10-4-9-17-15(21)18-13-5-6-14(20)19-16(13)7-3-8-16/h12-13H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyLHXRRIQBKZWFTC-ZDUSSCGKSA-N
XLogP2.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea?
The IUPAC name of 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea (CID 100750816) is 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea.
What is the SMILES notation for 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea?
The canonical SMILES for 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea is CC(C)CSCCCNC(=O)N[C@H]1CCC(=O)NC12CCC2.
What is the InChIKey of 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea?
The InChIKey is LHXRRIQBKZWFTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-12(2)11-22-10-4-9-17-15(21)18-13-5-6-14(20)19-16(13)7-3-8-16/h12-13H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea?
1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea has a molecular weight of 327.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropylsulfanyl)propyl]-3-[(9S)-6-oxo-5-azaspiro[3.5]nonan-9-yl]urea is sourced from PubChem (CID 100750816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).