1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea

C15H29N3O2S — CID 91814305

IUPAC1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea
SMILESCOCCNC(=O)NCC1CCN(C2CCSCC2)CC1
InChIInChI=1S/C15H29N3O2S/c1-20-9-6-16-15(19)17-12-13-2-7-18(8-3-13)14-4-10-21-11-5-14/h13-14H,2-12H2,1H3,(H2,16,17,19)
InChIKeyIBWRBXCGYUJPNQ-UHFFFAOYSA-N
MW315.48 g/mol
LogP1.54
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea

1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea (PubChem CID 91814305) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea
PubChem CID91814305
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea
SMILESCOCCNC(=O)NCC1CCN(C2CCSCC2)CC1
InChIInChI=1S/C15H29N3O2S/c1-20-9-6-16-15(19)17-12-13-2-7-18(8-3-13)14-4-10-21-11-5-14/h13-14H,2-12H2,1H3,(H2,16,17,19)
InChIKeyIBWRBXCGYUJPNQ-UHFFFAOYSA-N
XLogP1.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea (CID 91814305) is 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea is COCCNC(=O)NCC1CCN(C2CCSCC2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea?
The InChIKey is IBWRBXCGYUJPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-20-9-6-16-15(19)17-12-13-2-7-18(8-3-13)14-4-10-21-11-5-14/h13-14H,2-12H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea?
1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea has a molecular weight of 315.48 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 91814305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).