N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide

C25H26ClN3O2S — CID 54787686

IUPACN-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H26ClN3O2S/c26-19-4-2-6-21(11-19)27-22(30)18-3-1-5-20(10-18)28-24(32)29-23(31)25-12-15-7-16(13-25)9-17(8-15)14-25/h1-6,10-11,15-17H,7-9,12-14H2,(H,27,30)(H2,28,29,31,32)
InChIKeySIFLJPQEILECOP-UHFFFAOYSA-N
MW468.02 g/mol
LogP5.62
Rot. Bonds4

About N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787686) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787686
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC NameN-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H26ClN3O2S/c26-19-4-2-6-21(11-19)27-22(30)18-3-1-5-20(10-18)28-24(32)29-23(31)25-12-15-7-16(13-25)9-17(8-15)14-25/h1-6,10-11,15-17H,7-9,12-14H2,(H,27,30)(H2,28,29,31,32)
InChIKeySIFLJPQEILECOP-UHFFFAOYSA-N
XLogP5.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.62
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-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787676
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
N-[(2,5-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787498
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787547
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787686) is N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide is O=C(Nc1cccc(Cl)c1)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is SIFLJPQEILECOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c26-19-4-2-6-21(11-19)27-22(30)18-3-1-5-20(10-18)28-24(32)29-23(31)25-12-15-7-16(13-25)9-17(8-15)14-25/h1-6,10-11,15-17H,7-9,12-14H2,(H,27,30)(H2,28,29,31,32).
What are the key properties of N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 468.02 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).