N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide

C19H24N2O2S — CID 2830739

IUPACN-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2O2S/c1-23-16-4-2-15(3-5-16)20-18(24)21-17(22)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,20,21,22,24)
InChIKeyMVRCBWAGWCMWTE-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.72
Rot. Bonds3

About N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide

N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 2830739) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID2830739
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC NameN-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2O2S/c1-23-16-4-2-15(3-5-16)20-18(24)21-17(22)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,20,21,22,24)
InChIKeyMVRCBWAGWCMWTE-UHFFFAOYSA-N
XLogP3.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[4-(2-amino-2-oxoethoxy)phenyl]acetamide
CID 4921011
N-(4-methoxyphenyl)adamantane-1-carboxamide
CID 532253
1-(1-Adamantyl)-3-(4-methoxyphenyl)urea
CID 3545369
2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide
CID 833603
N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787709
[4-(1-Adamantylcarbamoylamino)phenyl] propanoate
CID 59168771
N-[(4-methoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 884904
N-(4-methoxyphenyl)-N'-(3,5,7-trimethyl-1-adamantyl)urea
CID 2930063
N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide
CID 2953928
1-(1-Adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 5235751
N-(4-prop-2-enoxyphenyl)adamantane-1-carboxamide
CID 44123818
N-[2-[[[(4-methoxyphenyl)amino]thioxomethyl]amino]ethyl]-2-methylene-3-oxo-olean-12-en-28-amide
CID 145988076

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide (CID 2830739) is N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide is COc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is MVRCBWAGWCMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-23-16-4-2-15(3-5-16)20-18(24)21-17(22)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 2830739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).