1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea

C16H31N3OS — CID 75423088

IUPAC1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCN(CC=C(C)C)CC1
InChIInChI=1S/C16H31N3OS/c1-13(2)6-9-19-10-7-14(8-11-19)18-15(20)17-12-16(3,4)21-5/h6,14H,7-12H2,1-5H3,(H2,17,18,20)
InChIKeyXQWVCUITKPYQJK-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.86
Rot. Bonds6

About 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea

1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea (PubChem CID 75423088) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
PubChem CID75423088
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCN(CC=C(C)C)CC1
InChIInChI=1S/C16H31N3OS/c1-13(2)6-9-19-10-7-14(8-11-19)18-15(20)17-12-16(3,4)21-5/h6,14H,7-12H2,1-5H3,(H2,17,18,20)
InChIKeyXQWVCUITKPYQJK-UHFFFAOYSA-N
XLogP2.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea
CID 71985730
N-[1-(2-methylprop-2-enyl)piperidin-4-yl]thiomorpholine-4-carboxamide
CID 56781551
1-Ethyl-3-[1-(3-methylbut-2-enyl)piperidin-4-yl]urea
CID 56783157
1-[1-(2-Methylprop-2-enyl)piperidin-4-yl]-3-(2-methylsulfonylethyl)urea
CID 72140509
N-(2-{1-[2-(ethylthio)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)piperidine-1-carboxamide
CID 50983697
1-Ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea
CID 56781442
1-[1-(2-Methylprop-2-enyl)piperidin-4-yl]-3-propan-2-ylurea
CID 60268502
1-[1-(2-Methylprop-2-enyl)piperidin-4-yl]-3-prop-2-enylurea
CID 60268535
1-(3-Ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea
CID 71971293
N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide
CID 71990235
1-(2-Tert-butylsulfinylethyl)-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea
CID 72011289
1-(2-Methyl-2-methylsulfanylpropyl)-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea
CID 72116516

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The IUPAC name of 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea (CID 75423088) is 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea is CSC(C)(C)CNC(=O)NC1CCN(CC=C(C)C)CC1.
What is the InChIKey of 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The InChIKey is XQWVCUITKPYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-13(2)6-9-19-10-7-14(8-11-19)18-15(20)17-12-16(3,4)21-5/h6,14H,7-12H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea has a molecular weight of 313.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea is sourced from PubChem (CID 75423088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).