N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide

C20H26N2O3S — CID 17314085

IUPACN-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-24-15-3-4-16(17(8-15)25-2)18(23)21-19(26)22-20-9-12-5-13(10-20)7-14(6-12)11-20/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,21,22,23,26)
InChIKeyAQJTXBOBDXBTHX-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.28
Rot. Bonds4

About N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide

N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide (PubChem CID 17314085) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide
PubChem CID17314085
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-24-15-3-4-16(17(8-15)25-2)18(23)21-19(26)22-20-9-12-5-13(10-20)7-14(6-12)11-20/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,21,22,23,26)
InChIKeyAQJTXBOBDXBTHX-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
N-[(4-acetamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17274760
N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide
CID 4634599
N-(1-bicyclo[1.1.1]pentanyl)-2-iodo-4-methoxybenzamide
CID 172646902
2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 8513275
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
N-cyclopropyl-2,4-dimethoxybenzamide
CID 4576292
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957
1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111319
1-(1-adamantyl)-3-[(1S,5S)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111320
N-(1-adamantylcarbamothioyl)-2-nitrobenzamide
CID 4635342

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide?
The IUPAC name of N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide (CID 17314085) is N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide?
The canonical SMILES for N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide?
The InChIKey is AQJTXBOBDXBTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-24-15-3-4-16(17(8-15)25-2)18(23)21-19(26)22-20-9-12-5-13(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-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide?
N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide has a molecular weight of 374.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide is sourced from PubChem (CID 17314085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).