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

C20H26N2O3S — CID 54787709

IUPACN-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C20H26N2O3S/c1-24-16-4-3-15(8-17(16)25-2)21-19(26)22-18(23)20-9-12-5-13(10-20)7-14(6-12)11-20/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,21,22,23,26)
InChIKeyBJCYJMBYTDXDSW-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.73
Rot. Bonds4

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

N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787709) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID54787709
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C20H26N2O3S/c1-24-16-4-3-15(8-17(16)25-2)21-19(26)22-18(23)20-9-12-5-13(10-20)7-14(6-12)11-20/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,21,22,23,26)
InChIKeyBJCYJMBYTDXDSW-UHFFFAOYSA-N
XLogP3.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 4658353
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide
CID 823965
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide
CID 969393
N-(4-sec-butylphenyl)-N'-(3,4-dimethoxyphenyl)thiourea
CID 2954491
N-(3-methoxyphenyl)-N'-(phenylacetyl)thiourea
CID 2904298
N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 2830739
N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787506
2-cyclohexyl-N-(3,4-dimethoxyphenyl)acetamide
CID 806931
1-(1-Adamantyl)-3-(3,4-dimethoxyphenyl)urea
CID 2864841
1-(1-Adamantyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 3861140
[(3,4-dimethoxyphenyl)amino]-N-(3,5,8-trimethyladamantanyl)carboxamide
CID 4378046
1-(1-Adamantyl)-3-(3-hydroxy-4-methoxy-phenyl)urea
CID 10018650

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide (CID 54787709) is N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide is COc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is BJCYJMBYTDXDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-24-16-4-3-15(8-17(16)25-2)21-19(26)22-18(23)20-9-12-5-13(10-20)7-14(6-12)11-20/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,21,22,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).