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

C16H24N2O3S — CID 97234911

IUPAC1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
SMILESCc1ccc([C@H](C)NC(=O)N[C@@H]2CCO[C@]3(CCSC3)C2)o1
InChIInChI=1S/C16H24N2O3S/c1-11-3-4-14(21-11)12(2)17-15(19)18-13-5-7-20-16(9-13)6-8-22-10-16/h3-4,12-13H,5-10H2,1-2H3,(H2,17,18,19)/t12-,13+,16+/m0/s1
InChIKeySFTJXJHKFMPECX-WOSRLPQWSA-N
MW324.45 g/mol
LogP3.00
Rot. Bonds3

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

1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea (PubChem CID 97234911) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
PubChem CID97234911
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
SMILESCc1ccc([C@H](C)NC(=O)N[C@@H]2CCO[C@]3(CCSC3)C2)o1
InChIInChI=1S/C16H24N2O3S/c1-11-3-4-14(21-11)12(2)17-15(19)18-13-5-7-20-16(9-13)6-8-22-10-16/h3-4,12-13H,5-10H2,1-2H3,(H2,17,18,19)/t12-,13+,16+/m0/s1
InChIKeySFTJXJHKFMPECX-WOSRLPQWSA-N
XLogP3.00
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 124568953
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-[(2-methylfuran-3-yl)methyl]-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234923
1-[(2S)-4-(5-methylfuran-2-yl)butan-2-yl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 124888728
1-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-(1-phenylcyclobutyl)urea
CID 97235550
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
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea
CID 128676663
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide
CID 124741997

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea (CID 97234911) is 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea is Cc1ccc([C@H](C)NC(=O)N[C@@H]2CCO[C@]3(CCSC3)C2)o1.
What is the InChIKey of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
The InChIKey is SFTJXJHKFMPECX-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-3-4-14(21-11)12(2)17-15(19)18-13-5-7-20-16(9-13)6-8-22-10-16/h3-4,12-13H,5-10H2,1-2H3,(H2,17,18,19)/t12-,13+,16+/m0/s1.
What are the key properties of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea?
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea has a molecular weight of 324.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97234911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).