1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea

C12H25N3OS — CID 126759775

IUPAC1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea
SMILESCSCC(C)N1CCC(NC(=O)N(C)C)CC1
InChIInChI=1S/C12H25N3OS/c1-10(9-17-4)15-7-5-11(6-8-15)13-12(16)14(2)3/h10-11H,5-9H2,1-4H3,(H,13,16)
InChIKeyULMUXIUAFNQDAP-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.47
Rot. Bonds4

About 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea

1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea (PubChem CID 126759775) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea
PubChem CID126759775
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea
SMILESCSCC(C)N1CCC(NC(=O)N(C)C)CC1
InChIInChI=1S/C12H25N3OS/c1-10(9-17-4)15-7-5-11(6-8-15)13-12(16)14(2)3/h10-11H,5-9H2,1-4H3,(H,13,16)
InChIKeyULMUXIUAFNQDAP-UHFFFAOYSA-N
XLogP1.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1-(1-methylpiperidin-4-yl)urea
CID 59833286
N-[4-(dimethylamino)butan-2-yl]-2,2-dimethylthiomorpholine-4-carboxamide
CID 71859652
2,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)thiomorpholine-4-carboxamide
CID 71859672
1-(2-Methyl-2-methylsulfanylpropyl)-3-(1-methylpiperidin-4-yl)urea
CID 71985730
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 84585145
1-(2-Cyanoethyl)-1-cyclohexyl-3-(3-methylsulfanylpropyl)urea
CID 172434117
4-(1-methylpiperidin-4-yl)-N-(3-methylsulfanylpropyl)piperazine-1-carboxamide
CID 172437240
1-(1-Ethylpiperidin-4-yl)-3-propylurea
CID 6468806
3,3-Dimethyl-1-(piperidin-4-yl)urea
CID 18677692
3,3-Dimethyl-1-(thian-4-yl)urea
CID 115600273
Urea, N-(1-methylethyl)-N'-[6-(methylthio)hexyl]-
CID 603726
3-methylsulfonyl-N-propan-2-ylpiperidine-1-carboxamide
CID 75458028

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea (CID 126759775) is 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea is CSCC(C)N1CCC(NC(=O)N(C)C)CC1.
What is the InChIKey of 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea?
The InChIKey is ULMUXIUAFNQDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-10(9-17-4)15-7-5-11(6-8-15)13-12(16)14(2)3/h10-11H,5-9H2,1-4H3,(H,13,16).
What are the key properties of 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea?
1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea has a molecular weight of 259.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 126759775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).