4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide

C16H24N4O3S2 — CID 17271594

IUPAC4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C16H24N4O3S2/c1-18-6-8-19(9-7-18)16(24)17-14-2-4-15(5-3-14)25(21,22)20-10-12-23-13-11-20/h2-5H,6-13H2,1H3,(H,17,24)
InChIKeyOPESSCJGKWHKLD-UHFFFAOYSA-N
MW384.53 g/mol
LogP0.65
Rot. Bonds3

About 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide

4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (PubChem CID 17271594) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
PubChem CID17271594
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC Name4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C16H24N4O3S2/c1-18-6-8-19(9-7-18)16(24)17-14-2-4-15(5-3-14)25(21,22)20-10-12-23-13-11-20/h2-5H,6-13H2,1H3,(H,17,24)
InChIKeyOPESSCJGKWHKLD-UHFFFAOYSA-N
XLogP0.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271620
1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 23879090
4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271631
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
1-(2-hydroxyethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23993998
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (CID 17271594) is 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1.
What is the InChIKey of 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The InChIKey is OPESSCJGKWHKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c1-18-6-8-19(9-7-18)16(24)17-14-2-4-15(5-3-14)25(21,22)20-10-12-23-13-11-20/h2-5H,6-13H2,1H3,(H,17,24).
What are the key properties of 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide has a molecular weight of 384.53 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17271594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).