2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide

C19H24ClNS — CID 87778774

IUPAC2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide
SMILESCNC(=S)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H24ClNS/c1-21-18(22)11-19(14-2-4-17(20)5-3-14)15-7-12-6-13(9-15)10-16(19)8-12/h2-5,12-13,15-16H,6-11H2,1H3,(H,21,22)
InChIKeyDWFIRWJFASQVJP-UHFFFAOYSA-N
MW333.93 g/mol
LogP4.97
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide

2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide (PubChem CID 87778774) has the molecular formula C19H24ClNS and a molecular weight of 333.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide
PubChem CID87778774
Molecular FormulaC19H24ClNS
Molecular Weight333.93 g/mol
Exact Mass333.13
IUPAC Name2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide
SMILESCNC(=S)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H24ClNS/c1-21-18(22)11-19(14-2-4-17(20)5-3-14)15-7-12-6-13(9-15)10-16(19)8-12/h2-5,12-13,15-16H,6-11H2,1H3,(H,21,22)
InChIKeyDWFIRWJFASQVJP-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 138111583
1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol
CID 22609697
1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
CID 100642371
2,5-dichloro-N-[(2-methyl-2-adamantyl)methyl]benzamide
CID 7471208
N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-2-(2-phenyl-2-adamantyl)acetamide
CID 136905008
N-[(2,4-dichlorophenyl)methoxyiminomethyl]-2-(2-phenyl-2-adamantyl)acetamide
CID 135478646
4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol
CID 68773705
2-(4-chloroanilino)adamantane-2-carboxamide
CID 62780802
2-[(5R,7S)-3-(4-chlorophenyl)-1-adamantyl]-N-hydroxyacetamide
CID 71524756
2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid
CID 59337351
4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]-2-adamantyl]-2-(2-methylpropyl)phenol
CID 68862913
1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide
CID 168737013

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide (CID 87778774) is 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide is CNC(=S)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide?
The InChIKey is DWFIRWJFASQVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNS/c1-21-18(22)11-19(14-2-4-17(20)5-3-14)15-7-12-6-13(9-15)10-16(19)8-12/h2-5,12-13,15-16H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide?
2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide has a molecular weight of 333.93 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide is sourced from PubChem (CID 87778774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).