N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide

C21H26N2O2S — CID 54787822

IUPACN-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H26N2O2S/c1-2-6-25-18-5-3-4-17(10-18)22-20(26)23-19(24)21-11-14-7-15(12-21)9-16(8-14)13-21/h2-5,10,14-16H,1,6-9,11-13H2,(H2,22,23,24,26)
InChIKeyCDCOLTWPZPMYJP-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.28
Rot. Bonds5

About N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide

N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787822) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID54787822
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H26N2O2S/c1-2-6-25-18-5-3-4-17(10-18)22-20(26)23-19(24)21-11-14-7-15(12-21)9-16(8-14)13-21/h2-5,10,14-16H,1,6-9,11-13H2,(H2,22,23,24,26)
InChIKeyCDCOLTWPZPMYJP-UHFFFAOYSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 54786717
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511963
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334

Frequently Asked Questions

What is the IUPAC name of N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide (CID 54787822) is N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide is C=CCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is CDCOLTWPZPMYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-6-25-18-5-3-4-17(10-18)22-20(26)23-19(24)21-11-14-7-15(12-21)9-16(8-14)13-21/h2-5,10,14-16H,1,6-9,11-13H2,(H2,22,23,24,26).
What are the key properties of N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).