N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide

C17H28N2OS — CID 54787722

IUPACN-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide
SMILESCCC(C)(C)NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2OS/c1-4-16(2,3)19-15(21)18-14(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-13H,4-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyYIWDXBRKSLAKKV-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.38
Rot. Bonds3

About N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide

N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide (PubChem CID 54787722) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide
PubChem CID54787722
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide
SMILESCCC(C)(C)NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2OS/c1-4-16(2,3)19-15(21)18-14(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-13H,4-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyYIWDXBRKSLAKKV-UHFFFAOYSA-N
XLogP3.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.38
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

(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 769521
N-(1-bromo-2-methylpropan-2-yl)adamantane-1-carboxamide
CID 114307951
N-(dimethylcarbamothioyl)adamantane-1-carboxamide
CID 54787714
N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide
CID 114304488
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787833
N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide
CID 54787534
N-[3-(tert-butylamino)-3-oxopropyl]adamantane-1-carboxamide
CID 51175569
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 18118534
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
N-(2-amino-2-sulfanylideneethyl)adamantane-1-carboxamide
CID 61126891
1-carbamothioyl-N-(2-methylbutan-2-yl)cyclobutane-1-carboxamide
CID 80593218
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate
CID 8568957

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide?
The IUPAC name of N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide (CID 54787722) is N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide is CCC(C)(C)NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide?
The InChIKey is YIWDXBRKSLAKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-16(2,3)19-15(21)18-14(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-13H,4-10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide?
N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide has a molecular weight of 308.49 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 54787722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).