N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide

C20H25BrN2OS — CID 7311411

IUPACN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
SMILESC[C@H](NC(=S)NC(=O)c1ccccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25BrN2OS/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)22-19(25)23-18(24)16-4-2-3-5-17(16)21/h2-5,12-15H,6-11H2,1H3,(H2,22,23,24,25)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyCXZWOLXGJIBDCG-PGBBXINNSA-N
MW421.40 g/mol
LogP4.66
Rot. Bonds3

About N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide

N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide (PubChem CID 7311411) has the molecular formula C20H25BrN2OS and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
PubChem CID7311411
Molecular FormulaC20H25BrN2OS
Molecular Weight421.40 g/mol
Exact Mass420.09
IUPAC NameN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
SMILESC[C@H](NC(=S)NC(=O)c1ccccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25BrN2OS/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)22-19(25)23-18(24)16-4-2-3-5-17(16)21/h2-5,12-15H,6-11H2,1H3,(H2,22,23,24,25)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyCXZWOLXGJIBDCG-PGBBXINNSA-N
XLogP4.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.66
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

N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide
CID 40950709
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
CID 3648012
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3-iodobenzamide
CID 40884399
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
N-[1-(1-adamantyl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5129251
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 39381189
2-bromo-N-[1-(4,9-dimethyl-1-bicyclo[5.3.1]undecanyl)ethyl]benzamide
CID 23994485
N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
CID 7929248
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 124550131
N'-[1-(1-adamantyl)ethyl]-N-(2-carbamoylphenyl)oxamide
CID 108509141
N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide
CID 94792798

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide?
The IUPAC name of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide (CID 7311411) is N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide.
What is the SMILES notation for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide?
The canonical SMILES for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide is C[C@H](NC(=S)NC(=O)c1ccccc1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide?
The InChIKey is CXZWOLXGJIBDCG-PGBBXINNSA-N. The full InChI is InChI=1S/C20H25BrN2OS/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)22-19(25)23-18(24)16-4-2-3-5-17(16)21/h2-5,12-15H,6-11H2,1H3,(H2,22,23,24,25)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide?
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide has a molecular weight of 421.40 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide is sourced from PubChem (CID 7311411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).