N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide

C20H25IN2OS — CID 3648012

IUPACN-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
SMILESCC(NC(=S)NC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25IN2OS/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)
InChIKeyQTWBAJLDHUSSQO-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.50
Rot. Bonds3

About N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide

N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide (PubChem CID 3648012) has the molecular formula C20H25IN2OS and a molecular weight of 468.40 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
PubChem CID3648012
Molecular FormulaC20H25IN2OS
Molecular Weight468.40 g/mol
Exact Mass468.07
IUPAC NameN-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
SMILESCC(NC(=S)NC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25IN2OS/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)
InChIKeyQTWBAJLDHUSSQO-UHFFFAOYSA-N
XLogP4.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
CID 7311411
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide
CID 40950709
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3-iodobenzamide
CID 40884399
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 5168894
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
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 40950737
N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
CID 7929248
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
CID 7929646
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 124550131
N-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 46557706

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide (CID 3648012) is N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide is CC(NC(=S)NC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide?
The InChIKey is QTWBAJLDHUSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2OS/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).
What are the key properties of N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide?
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide has a molecular weight of 468.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3648012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).