1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea

C15H29N3OS — CID 71862994

IUPAC1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea
SMILESCCCN1CCC(CNC(=O)NC2CCCSC2)CC1
InChIInChI=1S/C15H29N3OS/c1-2-7-18-8-5-13(6-9-18)11-16-15(19)17-14-4-3-10-20-12-14/h13-14H,2-12H2,1H3,(H2,16,17,19)
InChIKeyLTTNVCCWMSZPPC-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.30
Rot. Bonds5

About 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea

1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea (PubChem CID 71862994) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea
PubChem CID71862994
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC Name1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea
SMILESCCCN1CCC(CNC(=O)NC2CCCSC2)CC1
InChIInChI=1S/C15H29N3OS/c1-2-7-18-8-5-13(6-9-18)11-16-15(19)17-14-4-3-10-20-12-14/h13-14H,2-12H2,1H3,(H2,16,17,19)
InChIKeyLTTNVCCWMSZPPC-UHFFFAOYSA-N
XLogP2.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 86817447
1-[(1-hydroxycyclohexyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]urea
CID 110936693
1-(2-aminoethyl)-3-(thian-3-yl)urea
CID 117234777
1-cyclopentyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 110749371
1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
CID 117234759
2-amino-N-[(1-propylpiperidin-4-yl)methyl]acetamide;dihydrochloride
CID 119861461
1-[(1-acetylpiperidin-4-yl)methyl]-3-cyclohexylurea
CID 110749270
(2R)-2-amino-N-[(1-propylpiperidin-4-yl)methyl]propanamide
CID 119861450
1-[(1-ethylpiperidin-4-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321980
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545
1-cyclopentyl-3-[(4-ethylcyclohexyl)methyl]urea
CID 113226526
2-(thian-3-ylcarbamoylamino)hexanoic acid
CID 113364262

Frequently Asked Questions

What is the IUPAC name of 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea?
The IUPAC name of 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea (CID 71862994) is 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea.
What is the SMILES notation for 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea?
The canonical SMILES for 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea is CCCN1CCC(CNC(=O)NC2CCCSC2)CC1.
What is the InChIKey of 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea?
The InChIKey is LTTNVCCWMSZPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-2-7-18-8-5-13(6-9-18)11-16-15(19)17-14-4-3-10-20-12-14/h13-14H,2-12H2,1H3,(H2,16,17,19).
What are the key properties of 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea?
1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea has a molecular weight of 299.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea is sourced from PubChem (CID 71862994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).