N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

C22H29N3O3S — CID 54787770

IUPACN-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29N3O3S/c1-28-6-5-23-19(26)17-3-2-4-18(10-17)24-21(29)25-20(27)22-11-14-7-15(12-22)9-16(8-14)13-22/h2-4,10,14-16H,5-9,11-13H2,1H3,(H,23,26)(H2,24,25,27,29)
InChIKeyRDNMTJOPAOEGGI-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.09
Rot. Bonds6

About N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787770) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787770
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29N3O3S/c1-28-6-5-23-19(26)17-3-2-4-18(10-17)24-21(29)25-20(27)22-11-14-7-15(12-22)9-16(8-14)13-22/h2-4,10,14-16H,5-9,11-13H2,1H3,(H,23,26)(H2,24,25,27,29)
InChIKeyRDNMTJOPAOEGGI-UHFFFAOYSA-N
XLogP3.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
CID 17219277
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787676
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
3-(cyclohexanecarbonylamino)-N-(2-methoxyethyl)benzamide
CID 17218956
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787770) is N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is COCCNC(=O)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is RDNMTJOPAOEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-28-6-5-23-19(26)17-3-2-4-18(10-17)24-21(29)25-20(27)22-11-14-7-15(12-22)9-16(8-14)13-22/h2-4,10,14-16H,5-9,11-13H2,1H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).