N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide

C18H21BrN2OS — CID 54787547

IUPACN-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21BrN2OS/c19-14-1-3-15(4-2-14)20-17(23)21-16(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,20,21,22,23)
InChIKeyXACRCBUKWINJRV-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.48
Rot. Bonds2

About N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide

N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787547) has the molecular formula C18H21BrN2OS and a molecular weight of 393.35 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID54787547
Molecular FormulaC18H21BrN2OS
Molecular Weight393.35 g/mol
Exact Mass392.06
IUPAC NameN-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21BrN2OS/c19-14-1-3-15(4-2-14)20-17(23)21-16(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,20,21,22,23)
InChIKeyXACRCBUKWINJRV-UHFFFAOYSA-N
XLogP4.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.48
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-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787833
1-(1-adamantyl)-3-(4-bromophenyl)thiourea
CID 19651523
N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787636
N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787521
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787756
N-[(2,5-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787498
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787520
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 3414631

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide (CID 54787547) is N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is XACRCBUKWINJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS/c19-14-1-3-15(4-2-14)20-17(23)21-16(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,20,21,22,23).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 393.35 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).