2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride

C24H35ClN4OS — CID 2959958

IUPAC2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl
InChIInChI=1S/C24H34N4OS.ClH/c1-27-6-8-28(9-7-27)21-4-2-20(3-5-21)25-23(30)26-22(29)16-24-13-17-10-18(14-24)12-19(11-17)15-24;/h2-5,17-19H,6-16H2,1H3,(H2,25,26,29,30);1H
InChIKeyNRBVINSMYHVUBX-UHFFFAOYSA-N
MW463.09 g/mol
LogP4.28
Rot. Bonds4

About 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride

2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride (PubChem CID 2959958) has the molecular formula C24H35ClN4OS and a molecular weight of 463.09 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride
PubChem CID2959958
Molecular FormulaC24H35ClN4OS
Molecular Weight463.09 g/mol
Exact Mass462.22
IUPAC Name2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl
InChIInChI=1S/C24H34N4OS.ClH/c1-27-6-8-28(9-7-27)21-4-2-20(3-5-21)25-23(30)26-22(29)16-24-13-17-10-18(14-24)12-19(11-17)15-24;/h2-5,17-19H,6-16H2,1H3,(H2,25,26,29,30);1H
InChIKeyNRBVINSMYHVUBX-UHFFFAOYSA-N
XLogP4.28
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.09
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 17116254
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
2-(1-adamantyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 3158011
2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 17335040
2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 3250438
2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 3893873
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4508683
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116403
2-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51176688
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7970991

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride?
The IUPAC name of 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride (CID 2959958) is 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride is CN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl.
What is the InChIKey of 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride?
The InChIKey is NRBVINSMYHVUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS.ClH/c1-27-6-8-28(9-7-27)21-4-2-20(3-5-21)25-23(30)26-22(29)16-24-13-17-10-18(14-24)12-19(11-17)15-24;/h2-5,17-19H,6-16H2,1H3,(H2,25,26,29,30);1H.
What are the key properties of 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride?
2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride has a molecular weight of 463.09 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride is sourced from PubChem (CID 2959958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).