2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide

C17H21Cl2N3OS — CID 11921146

IUPAC2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21Cl2N3OS/c1-22(17(24)20-14-8-10-5-6-11(14)7-10)9-15(23)21-16-12(18)3-2-4-13(16)19/h2-4,10-11,14H,5-9H2,1H3,(H,20,24)(H,21,23)/t10-,11+,14+/m0/s1
InChIKeyAFBVUYYVLLQLQW-MISXGVKJSA-N
MW386.35 g/mol
LogP3.93
Rot. Bonds4

About 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide

2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 11921146) has the molecular formula C17H21Cl2N3OS and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
PubChem CID11921146
Molecular FormulaC17H21Cl2N3OS
Molecular Weight386.35 g/mol
Exact Mass385.08
IUPAC Name2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21Cl2N3OS/c1-22(17(24)20-14-8-10-5-6-11(14)7-10)9-15(23)21-16-12(18)3-2-4-13(16)19/h2-4,10-11,14H,5-9H2,1H3,(H,20,24)(H,21,23)/t10-,11+,14+/m0/s1
InChIKeyAFBVUYYVLLQLQW-MISXGVKJSA-N
XLogP3.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 11919743
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 18557275
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 7719861
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9287235
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11938604
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2,6-dichlorobenzamide
CID 7241697
2-cyclopentyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 7780171
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chlorophenyl)acetamide
CID 100631226
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 23231964
N-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2892492
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 98416542

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide (CID 11921146) is 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is AFBVUYYVLLQLQW-MISXGVKJSA-N. The full InChI is InChI=1S/C17H21Cl2N3OS/c1-22(17(24)20-14-8-10-5-6-11(14)7-10)9-15(23)21-16-12(18)3-2-4-13(16)19/h2-4,10-11,14H,5-9H2,1H3,(H,20,24)(H,21,23)/t10-,11+,14+/m0/s1.
What are the key properties of 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 386.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 11921146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).