N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide

C17H24ClN3O3S2 — CID 8617841

IUPACN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3S2/c1-13-4-6-20(7-5-13)17(25)19-16-12-14(2-3-15(16)18)26(22,23)21-8-10-24-11-9-21/h2-3,12-13H,4-11H2,1H3,(H,19,25)
InChIKeyWSYGMNOXHMDRAI-UHFFFAOYSA-N
MW417.98 g/mol
LogP2.79
Rot. Bonds3

About N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide (PubChem CID 8617841) has the molecular formula C17H24ClN3O3S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide
PubChem CID8617841
Molecular FormulaC17H24ClN3O3S2
Molecular Weight417.98 g/mol
Exact Mass417.09
IUPAC NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3S2/c1-13-4-6-20(7-5-13)17(25)19-16-12-14(2-3-15(16)18)26(22,23)21-8-10-24-11-9-21/h2-3,12-13H,4-11H2,1H3,(H,19,25)
InChIKeyWSYGMNOXHMDRAI-UHFFFAOYSA-N
XLogP2.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide
CID 8625398
1-acetyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108792177
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopropanecarbonylamino)thiourea
CID 8625090
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618275
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methylfuran-2-carboxamide
CID 108791562
N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514243
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopentylidenemethyl)urea
CID 108913571
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108520240
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911015
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide (CID 8617841) is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide is CC1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1.
What is the InChIKey of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide?
The InChIKey is WSYGMNOXHMDRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S2/c1-13-4-6-20(7-5-13)17(25)19-16-12-14(2-3-15(16)18)26(22,23)21-8-10-24-11-9-21/h2-3,12-13H,4-11H2,1H3,(H,19,25).
What are the key properties of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide?
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide has a molecular weight of 417.98 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 8617841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).