N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide

C18H20Cl2N2OS — CID 54787579

IUPACN-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20Cl2N2OS/c19-14-2-1-13(6-15(14)20)21-17(24)22-16(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H2,21,22,23,24)
InChIKeyDBGJPGDJPRAOBS-UHFFFAOYSA-N
MW383.34 g/mol
LogP5.02
Rot. Bonds2

About N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide

N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787579) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID54787579
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC NameN-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20Cl2N2OS/c19-14-2-1-13(6-15(14)20)21-17(24)22-16(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H2,21,22,23,24)
InChIKeyDBGJPGDJPRAOBS-UHFFFAOYSA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.34
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787498
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787547
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787676
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
CID 16772902
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787833
N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787636
N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787521
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 3606226
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide (CID 54787579) is N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is DBGJPGDJPRAOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2OS/c19-14-2-1-13(6-15(14)20)21-17(24)22-16(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H2,21,22,23,24).
What are the key properties of N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 383.34 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).