N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide

C23H31N3O3S2 — CID 54787521

IUPACN-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O3S2/c27-21(23-13-16-10-17(14-23)12-18(11-16)15-23)25-22(30)24-19-4-6-20(7-5-19)31(28,29)26-8-2-1-3-9-26/h4-7,16-18H,1-3,8-15H2,(H2,24,25,27,30)
InChIKeyXVVYEFUCQFKXJV-UHFFFAOYSA-N
MW461.65 g/mol
LogP3.89
Rot. Bonds4

About N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide

N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787521) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID54787521
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC NameN-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O3S2/c27-21(23-13-16-10-17(14-23)12-18(11-16)15-23)25-22(30)24-19-4-6-20(7-5-19)31(28,29)26-8-2-1-3-9-26/h4-7,16-18H,1-3,8-15H2,(H2,24,25,27,30)
InChIKeyXVVYEFUCQFKXJV-UHFFFAOYSA-N
XLogP3.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
CID 54784856
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787520
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
2-cyclopentyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 54786281
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 3414631
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787636
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675

Frequently Asked Questions

What is the IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide (CID 54787521) is N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is XVVYEFUCQFKXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c27-21(23-13-16-10-17(14-23)12-18(11-16)15-23)25-22(30)24-19-4-6-20(7-5-19)31(28,29)26-8-2-1-3-9-26/h4-7,16-18H,1-3,8-15H2,(H2,24,25,27,30).
What are the key properties of N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 461.65 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).