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

C16H28N2O2S — CID 97235483

IUPAC1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
SMILESO=C(NC1CCCCCC1)N[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C16H28N2O2S/c19-15(17-13-5-3-1-2-4-6-13)18-14-7-9-20-16(11-14)8-10-21-12-16/h13-14H,1-12H2,(H2,17,18,19)/t14-,16+/m0/s1
InChIKeyVVSVMOWNXVDSFO-GOEBONIOSA-N
MW312.48 g/mol
LogP3.06
Rot. Bonds2

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

1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea (PubChem CID 97235483) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
PubChem CID97235483
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
SMILESO=C(NC1CCCCCC1)N[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C16H28N2O2S/c19-15(17-13-5-3-1-2-4-6-13)18-14-7-9-20-16(11-14)8-10-21-12-16/h13-14H,1-12H2,(H2,17,18,19)/t14-,16+/m0/s1
InChIKeyVVSVMOWNXVDSFO-GOEBONIOSA-N
XLogP3.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclooctyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234883
N-cyclohexyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898216
1-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-(1-phenylcyclobutyl)urea
CID 97235550
N-[(1R)-1-cyclohexylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81385058
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
CID 75384049
N-(oxan-3-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903431
1-[(2-methylfuran-3-yl)methyl]-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234923
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234911
2-cyclopropyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)acetic acid
CID 79893976
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97015873
1,1-dimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hydrazine
CID 83015202

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea (CID 97235483) is 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea is O=C(NC1CCCCCC1)N[C@H]1CCO[C@]2(CCSC2)C1.
What is the InChIKey of 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The InChIKey is VVSVMOWNXVDSFO-GOEBONIOSA-N. The full InChI is InChI=1S/C16H28N2O2S/c19-15(17-13-5-3-1-2-4-6-13)18-14-7-9-20-16(11-14)8-10-21-12-16/h13-14H,1-12H2,(H2,17,18,19)/t14-,16+/m0/s1.
What are the key properties of 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea has a molecular weight of 312.48 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97235483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).