N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide

C22H31N3S — CID 3671633

IUPACN-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1N1CCN(C(=S)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H31N3S/c1-16-4-2-3-5-20(16)24-6-8-25(9-7-24)21(26)23-22-13-17-10-18(14-22)12-19(11-17)15-22/h2-5,17-19H,6-15H2,1H3,(H,23,26)
InChIKeyZKCGDHLSQMESGJ-UHFFFAOYSA-N
MW369.58 g/mol
LogP3.96
Rot. Bonds2

About N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide

N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 3671633) has the molecular formula C22H31N3S and a molecular weight of 369.58 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide
PubChem CID3671633
Molecular FormulaC22H31N3S
Molecular Weight369.58 g/mol
Exact Mass369.22
IUPAC NameN-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1N1CCN(C(=S)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H31N3S/c1-16-4-2-3-5-20(16)24-6-8-25(9-7-24)21(26)23-22-13-17-10-18(14-22)12-19(11-17)15-22/h2-5,17-19H,6-15H2,1H3,(H,23,26)
InChIKeyZKCGDHLSQMESGJ-UHFFFAOYSA-N
XLogP3.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
N-(1-adamantyl)azepane-1-carbothioamide
CID 43384799
(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 800506
1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea
CID 3906091
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
N-(methylcarbamoyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 3066930
1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 26534403
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
2-cyclobutyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxoacetamide
CID 113097513
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide (CID 3671633) is N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide is Cc1ccccc1N1CCN(C(=S)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is ZKCGDHLSQMESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3S/c1-16-4-2-3-5-20(16)24-6-8-25(9-7-24)21(26)23-22-13-17-10-18(14-22)12-19(11-17)15-22/h2-5,17-19H,6-15H2,1H3,(H,23,26).
What are the key properties of N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide?
N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 369.58 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3671633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).