N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide

C19H24N2O2S — CID 54787506

IUPACN-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24N2O2S/c1-23-16-4-2-3-15(8-16)20-18(24)21-17(22)19-9-12-5-13(10-19)7-14(6-12)11-19/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,20,21,22,24)
InChIKeyNADDXTNWNPDOCX-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.72
Rot. Bonds3

About N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide

N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787506) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID54787506
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC NameN-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24N2O2S/c1-23-16-4-2-3-15(8-16)20-18(24)21-17(22)19-9-12-5-13(10-19)7-14(6-12)11-19/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,20,21,22,24)
InChIKeyNADDXTNWNPDOCX-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

1-(1-Adamantyl)-3-(3-phenoxyphenyl)urea
CID 59168676
N-(5-Methoxy-2-methylphenyl)-tricyclo[3.3.1.13,7]decane-1-acetamide
CID 9926842
N-(3-Methoxy-2-methylphenyl)-tricyclo[3.3.1.13,7]decane-1-acetamide
CID 20660020
1-Adamantan-1-yl-3-(3-methoxy-phenyl)-urea
CID 44582391
N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 4658353
N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787709
N-{[(3-Methoxyphenyl)imino](sulfanyl)methyl}benzenecarboximidic acid
CID 696323
N-[(3,5-dimethoxyanilino)-sulfanylidenemethyl]-3-phenylpropanamide
CID 1302084
1-(1-Adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 70694280
1-(1-Adamantyl)-3-[3-(difluoromethoxy)phenyl]urea
CID 70694281
N-[(4-methoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 797142
N-(3-methoxyphenyl)-N'-(phenylacetyl)thiourea
CID 2904298

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide (CID 54787506) is N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide is COc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is NADDXTNWNPDOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-23-16-4-2-3-15(8-16)20-18(24)21-17(22)19-9-12-5-13(10-19)7-14(6-12)11-19/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(3-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-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).