[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol

C17H26N2S — CID 88886522

IUPAC[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol
SMILESC/N=C(\c1ccc(CS)cc1)C(C)(C)N1CCCCC1
InChIInChI=1S/C17H26N2S/c1-17(2,19-11-5-4-6-12-19)16(18-3)15-9-7-14(13-20)8-10-15/h7-10,20H,4-6,11-13H2,1-3H3/b18-16+
InChIKeyMJMBMWGGXMSNLX-FBMGVBCBSA-N
MW290.48 g/mol
LogP3.80
Rot. Bonds4

About [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol

[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol (PubChem CID 88886522) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol
PubChem CID88886522
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol
SMILESC/N=C(\c1ccc(CS)cc1)C(C)(C)N1CCCCC1
InChIInChI=1S/C17H26N2S/c1-17(2,19-11-5-4-6-12-19)16(18-3)15-9-7-14(13-20)8-10-15/h7-10,20H,4-6,11-13H2,1-3H3/b18-16+
InChIKeyMJMBMWGGXMSNLX-FBMGVBCBSA-N
XLogP3.80
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol?
The IUPAC name of [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol (CID 88886522) is [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol.
What is the SMILES notation for [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol?
The canonical SMILES for [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol is C/N=C(\c1ccc(CS)cc1)C(C)(C)N1CCCCC1.
What is the InChIKey of [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol?
The InChIKey is MJMBMWGGXMSNLX-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H26N2S/c1-17(2,19-11-5-4-6-12-19)16(18-3)15-9-7-14(13-20)8-10-15/h7-10,20H,4-6,11-13H2,1-3H3/b18-16+.
What are the key properties of [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol?
[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol has a molecular weight of 290.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol is sourced from PubChem (CID 88886522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).