N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

C22H29N3O2S — CID 54787636

IUPACN-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29N3O2S/c1-13(2)23-19(26)17-3-5-18(6-4-17)24-21(28)25-20(27)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,7-12H2,1-2H3,(H,23,26)(H2,24,25,27,28)
InChIKeyAUHXKEWCVNFXJB-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.85
Rot. Bonds4

About N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787636) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787636
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29N3O2S/c1-13(2)23-19(26)17-3-5-18(6-4-17)24-21(28)25-20(27)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,7-12H2,1-2H3,(H,23,26)(H2,24,25,27,28)
InChIKeyAUHXKEWCVNFXJB-UHFFFAOYSA-N
XLogP3.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.85
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-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787833
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787547
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787756
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787521
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
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-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787636) is N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is CC(C)NC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is AUHXKEWCVNFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-13(2)23-19(26)17-3-5-18(6-4-17)24-21(28)25-20(27)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,7-12H2,1-2H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).