N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide

C24H27BrN2OS — CID 40950709

IUPACN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide
SMILESC[C@H](NC(=S)NC(=O)c1cccc2c(Br)cccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27BrN2OS/c1-14(24-11-15-8-16(12-24)10-17(9-15)13-24)26-23(29)27-22(28)20-6-2-5-19-18(20)4-3-7-21(19)25/h2-7,14-17H,8-13H2,1H3,(H2,26,27,28,29)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyVMNCXZSTUODGJH-IOAHRDFVSA-N
MW471.46 g/mol
LogP5.81
Rot. Bonds3

About N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide

N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide (PubChem CID 40950709) has the molecular formula C24H27BrN2OS and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide
PubChem CID40950709
Molecular FormulaC24H27BrN2OS
Molecular Weight471.46 g/mol
Exact Mass470.10
IUPAC NameN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide
SMILESC[C@H](NC(=S)NC(=O)c1cccc2c(Br)cccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27BrN2OS/c1-14(24-11-15-8-16(12-24)10-17(9-15)13-24)26-23(29)27-22(28)20-6-2-5-19-18(20)4-3-7-21(19)25/h2-7,14-17H,8-13H2,1H3,(H2,26,27,28,29)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyVMNCXZSTUODGJH-IOAHRDFVSA-N
XLogP5.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide?
The IUPAC name of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide (CID 40950709) is N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide.
What is the SMILES notation for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide?
The canonical SMILES for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide is C[C@H](NC(=S)NC(=O)c1cccc2c(Br)cccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide?
The InChIKey is VMNCXZSTUODGJH-IOAHRDFVSA-N. The full InChI is InChI=1S/C24H27BrN2OS/c1-14(24-11-15-8-16(12-24)10-17(9-15)13-24)26-23(29)27-22(28)20-6-2-5-19-18(20)4-3-7-21(19)25/h2-7,14-17H,8-13H2,1H3,(H2,26,27,28,29)/t14-,15?,16?,17?,24?/m0/s1.
What are the key properties of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide?
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 5.81, 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]-5-bromonaphthalene-1-carboxamide is sourced from PubChem (CID 40950709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).