N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C21H26N2O3S — CID 39381189

IUPACN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](NC(=S)NC(=O)c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O3S/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)22-20(27)23-19(24)16-2-3-17-18(7-16)26-11-25-17/h2-3,7,12-15H,4-6,8-11H2,1H3,(H2,22,23,24,27)/t12-,13?,14?,15?,21?/m1/s1
InChIKeyASYYSKGXCCMTCR-CSNVJCEJSA-N
MW386.52 g/mol
LogP3.62
Rot. Bonds3

About N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 39381189) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID39381189
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](NC(=S)NC(=O)c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O3S/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)22-20(27)23-19(24)16-2-3-17-18(7-16)26-11-25-17/h2-3,7,12-15H,4-6,8-11H2,1H3,(H2,22,23,24,27)/t12-,13?,14?,15?,21?/m1/s1
InChIKeyASYYSKGXCCMTCR-CSNVJCEJSA-N
XLogP3.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.62
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-[1-(1-adamantyl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5129251
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3-iodobenzamide
CID 40884399
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
CID 3648012
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 17478620
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 5152253
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-5-bromonaphthalene-1-carboxamide
CID 40950709
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2954096
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 124550131
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
CID 3608533
N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976587

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 39381189) is N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is C[C@@H](NC(=S)NC(=O)c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ASYYSKGXCCMTCR-CSNVJCEJSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)22-20(27)23-19(24)16-2-3-17-18(7-16)26-11-25-17/h2-3,7,12-15H,4-6,8-11H2,1H3,(H2,22,23,24,27)/t12-,13?,14?,15?,21?/m1/s1.
What are the key properties of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39381189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).