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

C21H32N4O3S2 — CID 17271620

IUPAC4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C21H32N4O3S2/c26-30(27,25-14-16-28-17-15-25)20-8-6-18(7-9-20)22-21(29)24-12-10-23(11-13-24)19-4-2-1-3-5-19/h6-9,19H,1-5,10-17H2,(H,22,29)
InChIKeyXVJDDUBVWOGXFM-UHFFFAOYSA-N
MW452.65 g/mol
LogP2.35
Rot. Bonds4

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

4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (PubChem CID 17271620) has the molecular formula C21H32N4O3S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
PubChem CID17271620
Molecular FormulaC21H32N4O3S2
Molecular Weight452.65 g/mol
Exact Mass452.19
IUPAC Name4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C21H32N4O3S2/c26-30(27,25-14-16-28-17-15-25)20-8-6-18(7-9-20)22-21(29)24-12-10-23(11-13-24)19-4-2-1-3-5-19/h6-9,19H,1-5,10-17H2,(H,22,29)
InChIKeyXVJDDUBVWOGXFM-UHFFFAOYSA-N
XLogP2.35
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 52.35
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-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 23879090
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
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
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717653
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
(2R)-N-(4-morpholin-4-ylsulfonylphenyl)oxolane-2-carboxamide
CID 975970
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520918

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (CID 17271620) is 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1)N1CCOCC1.
What is the InChIKey of 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The InChIKey is XVJDDUBVWOGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S2/c26-30(27,25-14-16-28-17-15-25)20-8-6-18(7-9-20)22-21(29)24-12-10-23(11-13-24)19-4-2-1-3-5-19/h6-9,19H,1-5,10-17H2,(H,22,29).
What are the key properties of 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide has a molecular weight of 452.65 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17271620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).