1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea

C12H23N3OS — CID 117234759

IUPAC1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
SMILESO=C(NCC1CCCCN1)NC1CCCSC1
InChIInChI=1S/C12H23N3OS/c16-12(15-11-5-3-7-17-9-11)14-8-10-4-1-2-6-13-10/h10-11,13H,1-9H2,(H2,14,15,16)
InChIKeyPITLSTXNUSMVOZ-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.32
Rot. Bonds3

About 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea

1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea (PubChem CID 117234759) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
PubChem CID117234759
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
SMILESO=C(NCC1CCCCN1)NC1CCCSC1
InChIInChI=1S/C12H23N3OS/c16-12(15-11-5-3-7-17-9-11)14-8-10-4-1-2-6-13-10/h10-11,13H,1-9H2,(H2,14,15,16)
InChIKeyPITLSTXNUSMVOZ-UHFFFAOYSA-N
XLogP1.32
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea?
The IUPAC name of 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea (CID 117234759) is 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea.
What is the SMILES notation for 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea?
The canonical SMILES for 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea is O=C(NCC1CCCCN1)NC1CCCSC1.
What is the InChIKey of 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea?
The InChIKey is PITLSTXNUSMVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c16-12(15-11-5-3-7-17-9-11)14-8-10-4-1-2-6-13-10/h10-11,13H,1-9H2,(H2,14,15,16).
What are the key properties of 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea?
1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea has a molecular weight of 257.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea is sourced from PubChem (CID 117234759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).