1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea

C17H24N6OS — CID 118772205

IUPAC1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCSCCN1CCC(NC(=O)Nc2cccc(-n3cnnc3)c2)CC1
InChIInChI=1S/C17H24N6OS/c1-25-10-9-22-7-5-14(6-8-22)20-17(24)21-15-3-2-4-16(11-15)23-12-18-19-13-23/h2-4,11-14H,5-10H2,1H3,(H2,20,21,24)
InChIKeyBKSQWFOTUWHREH-UHFFFAOYSA-N
MW360.49 g/mol
LogP2.22
Rot. Bonds6

About 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea

1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea (PubChem CID 118772205) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
PubChem CID118772205
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCSCCN1CCC(NC(=O)Nc2cccc(-n3cnnc3)c2)CC1
InChIInChI=1S/C17H24N6OS/c1-25-10-9-22-7-5-14(6-8-22)20-17(24)21-15-3-2-4-16(11-15)23-12-18-19-13-23/h2-4,11-14H,5-10H2,1H3,(H2,20,21,24)
InChIKeyBKSQWFOTUWHREH-UHFFFAOYSA-N
XLogP2.22
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea with MolForge

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Related Compounds

1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 118784099
2-[3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoylamino]phenyl]acetamide
CID 74232170
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 61178728
3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 74234190
1-(1-ethylpiperidin-4-yl)-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56827020
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-fluorophenyl)urea
CID 63631483
1-cyclopentyl-3-[3-(tetrazol-1-yl)phenyl]urea
CID 47199011
1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 74246190
2-[4-[[3-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]phenyl]carbamoylamino]piperidin-1-yl]acetamide
CID 97455360
2-[4-[[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamoylamino]piperidin-1-yl]acetamide
CID 118776596
1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 119066280
2-piperazin-1-yl-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 60851422

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The IUPAC name of 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea (CID 118772205) is 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea is CSCCN1CCC(NC(=O)Nc2cccc(-n3cnnc3)c2)CC1.
What is the InChIKey of 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The InChIKey is BKSQWFOTUWHREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-25-10-9-22-7-5-14(6-8-22)20-17(24)21-15-3-2-4-16(11-15)23-12-18-19-13-23/h2-4,11-14H,5-10H2,1H3,(H2,20,21,24).
What are the key properties of 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea has a molecular weight of 360.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea is sourced from PubChem (CID 118772205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).