N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide

C24H33N3O2S — CID 4245719

IUPACN-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
SMILESCCOc1ccccc1N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H33N3O2S/c1-2-29-21-6-4-3-5-20(21)26-7-9-27(10-8-26)23(30)25-22(28)24-14-17-11-18(15-24)13-19(12-17)16-24/h3-6,17-19H,2,7-16H2,1H3,(H,25,28,30)
InChIKeyVKOGOVJXOGKGCJ-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.82
Rot. Bonds4

About N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide

N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide (PubChem CID 4245719) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
PubChem CID4245719
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC NameN-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
SMILESCCOc1ccccc1N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H33N3O2S/c1-2-29-21-6-4-3-5-20(21)26-7-9-27(10-8-26)23(30)25-22(28)24-14-17-11-18(15-24)13-19(12-17)16-24/h3-6,17-19H,2,7-16H2,1H3,(H,25,28,30)
InChIKeyVKOGOVJXOGKGCJ-UHFFFAOYSA-N
XLogP3.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.82
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

Nbump
CID 64622
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]tricyclo[3.3.1.13,7]decane-1-carboxamide Dihydrochloride
CID 45265256
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
CID 15818986
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
CID 45262459
N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
CID 45262467
N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}adamantane-1-carboxamide
CID 10250209
2-Adamantan-1-yl-N-[3-(3-morpholin-4-yl-propoxy)-phenyl]-acetamide
CID 16041611
Adamantane-1-carboxylic acid [3-(3-morpholin-4-yl-propoxy)-phenyl]-amide
CID 44590744
2-Adamantan-1-yl-N-[4-(3-morpholin-4-yl-propoxy)-phenyl]-acetamide
CID 45270006
1-Adamantan-1-yl-3-(2-(3-(4-acetylpiperazin-1-yl)propoxy)-phenyl)urea
CID 49851383
4-(3-Adamantan-1-yl-ureido)-piperidine-1-carbothioic acid (2-methoxy-phenyl)-amide
CID 3221005
4-{[(Adamantan-1-YL)carbamoyl]amino}-N-(2-ethoxyphenyl)piperidine-1-carbothioamide
CID 3221007

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide (CID 4245719) is N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide is CCOc1ccccc1N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The InChIKey is VKOGOVJXOGKGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-2-29-21-6-4-3-5-20(21)26-7-9-27(10-8-26)23(30)25-22(28)24-14-17-11-18(15-24)13-19(12-17)16-24/h3-6,17-19H,2,7-16H2,1H3,(H,25,28,30).
What are the key properties of N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethoxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 4245719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).