1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea

C15H22N2O2S2 — CID 75384049

IUPAC1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
SMILESCc1ccc(CNC(=O)NC2CCOC3(CCSC3)C2)s1
InChIInChI=1S/C15H22N2O2S2/c1-11-2-3-13(21-11)9-16-14(18)17-12-4-6-19-15(8-12)5-7-20-10-15/h2-3,12H,4-10H2,1H3,(H2,16,17,18)
InChIKeyAXQCKMYVFYVZRY-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.91
Rot. Bonds3

About 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea

1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea (PubChem CID 75384049) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
PubChem CID75384049
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
SMILESCc1ccc(CNC(=O)NC2CCOC3(CCSC3)C2)s1
InChIInChI=1S/C15H22N2O2S2/c1-11-2-3-13(21-11)9-16-14(18)17-12-4-6-19-15(8-12)5-7-20-10-15/h2-3,12H,4-10H2,1H3,(H2,16,17,18)
InChIKeyAXQCKMYVFYVZRY-UHFFFAOYSA-N
XLogP2.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylfuran-3-yl)methyl]-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234923
1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97235483
1-cyclooctyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234883
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,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide
CID 97013076
1-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-(1-phenylcyclobutyl)urea
CID 97235550
1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 124568953
1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
CID 102560051
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzamide
CID 79897402

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea (CID 75384049) is 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea is Cc1ccc(CNC(=O)NC2CCOC3(CCSC3)C2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
The InChIKey is AXQCKMYVFYVZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-2-3-13(21-11)9-16-14(18)17-12-4-6-19-15(8-12)5-7-20-10-15/h2-3,12H,4-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea has a molecular weight of 326.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea is sourced from PubChem (CID 75384049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).