1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea

C15H28N2O4S — CID 100686703

IUPAC1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESC[C@H]1CC(CNC(=O)NCC2CCS(=O)(=O)CC2)C[C@H](C)O1
InChIInChI=1S/C15H28N2O4S/c1-11-7-14(8-12(2)21-11)10-17-15(18)16-9-13-3-5-22(19,20)6-4-13/h11-14H,3-10H2,1-2H3,(H2,16,17,18)/t11-,12-/m0/s1
InChIKeyZBLHXBAJXBPSSJ-RYUDHWBXSA-N
MW332.47 g/mol
LogP1.31
Rot. Bonds4

About 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea

1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea (PubChem CID 100686703) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
PubChem CID100686703
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESC[C@H]1CC(CNC(=O)NCC2CCS(=O)(=O)CC2)C[C@H](C)O1
InChIInChI=1S/C15H28N2O4S/c1-11-7-14(8-12(2)21-11)10-17-15(18)16-9-13-3-5-22(19,20)6-4-13/h11-14H,3-10H2,1-2H3,(H2,16,17,18)/t11-,12-/m0/s1
InChIKeyZBLHXBAJXBPSSJ-RYUDHWBXSA-N
XLogP1.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea with MolForge

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Related Compounds

1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 97244275
1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704
1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
CID 100690689
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 94194365
N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]ethanamine
CID 165458731
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 97244213
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 100848596

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The IUPAC name of 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea (CID 100686703) is 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea.
What is the SMILES notation for 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The canonical SMILES for 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea is C[C@H]1CC(CNC(=O)NCC2CCS(=O)(=O)CC2)C[C@H](C)O1.
What is the InChIKey of 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The InChIKey is ZBLHXBAJXBPSSJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-11-7-14(8-12(2)21-11)10-17-15(18)16-9-13-3-5-22(19,20)6-4-13/h11-14H,3-10H2,1-2H3,(H2,16,17,18)/t11-,12-/m0/s1.
What are the key properties of 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea has a molecular weight of 332.47 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea is sourced from PubChem (CID 100686703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).