N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

C23H31N3O2S — CID 54787833

IUPACN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O2S/c1-22(2,3)26-19(27)17-4-6-18(7-5-17)24-21(29)25-20(28)23-11-14-8-15(12-23)10-16(9-14)13-23/h4-7,14-16H,8-13H2,1-3H3,(H,26,27)(H2,24,25,28,29)
InChIKeyVMYDYPONEYHRSJ-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.24
Rot. Bonds3

About N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787833) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787833
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O2S/c1-22(2,3)26-19(27)17-4-6-18(7-5-17)24-21(29)25-20(28)23-11-14-8-15(12-23)10-16(9-14)13-23/h4-7,14-16H,8-13H2,1-3H3,(H,26,27)(H2,24,25,28,29)
InChIKeyVMYDYPONEYHRSJ-UHFFFAOYSA-N
XLogP4.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787636
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787547
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787756
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787521
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 769521
N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787833) is N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is VMYDYPONEYHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-22(2,3)26-19(27)17-4-6-18(7-5-17)24-21(29)25-20(28)23-11-14-8-15(12-23)10-16(9-14)13-23/h4-7,14-16H,8-13H2,1-3H3,(H,26,27)(H2,24,25,28,29).
What are the key properties of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).