ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea

C15H25N3OS — CID 143812148

IUPACethane;(1-phenylsulfanylpiperidin-3-yl)methylurea
SMILESCC.NC(=O)NCC1CCCN(Sc2ccccc2)C1
InChIInChI=1S/C13H19N3OS.C2H6/c14-13(17)15-9-11-5-4-8-16(10-11)18-12-6-2-1-3-7-12;1-2/h1-3,6-7,11H,4-5,8-10H2,(H3,14,15,17);1-2H3
InChIKeyDYJKCVQJPQPTHR-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.10
Rot. Bonds4

About ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea

ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea (PubChem CID 143812148) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea.

Molecular Properties

Compound Nameethane;(1-phenylsulfanylpiperidin-3-yl)methylurea
PubChem CID143812148
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Nameethane;(1-phenylsulfanylpiperidin-3-yl)methylurea
SMILESCC.NC(=O)NCC1CCCN(Sc2ccccc2)C1
InChIInChI=1S/C13H19N3OS.C2H6/c14-13(17)15-9-11-5-4-8-16(10-11)18-12-6-2-1-3-7-12;1-2/h1-3,6-7,11H,4-5,8-10H2,(H3,14,15,17);1-2H3
InChIKeyDYJKCVQJPQPTHR-UHFFFAOYSA-N
XLogP3.10
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea?
The IUPAC name of ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea (CID 143812148) is ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea.
What is the SMILES notation for ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea?
The canonical SMILES for ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea is CC.NC(=O)NCC1CCCN(Sc2ccccc2)C1.
What is the InChIKey of ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea?
The InChIKey is DYJKCVQJPQPTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.C2H6/c14-13(17)15-9-11-5-4-8-16(10-11)18-12-6-2-1-3-7-12;1-2/h1-3,6-7,11H,4-5,8-10H2,(H3,14,15,17);1-2H3.
What are the key properties of ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea?
ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea has a molecular weight of 295.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea is sourced from PubChem (CID 143812148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).