N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide

C19H23ClN2O2S — CID 3365330

IUPACN-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23ClN2O2S/c20-15-3-1-2-4-16(15)24-10-17(23)21-19(25)22-18-13-6-11-5-12(8-13)9-14(18)7-11/h1-4,11-14,18H,5-10H2,(H2,21,22,23,25)
InChIKeyXUSCRCAPBIAEAL-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.53
Rot. Bonds4

About N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide

N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide (PubChem CID 3365330) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide
PubChem CID3365330
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC NameN-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23ClN2O2S/c20-15-3-1-2-4-16(15)24-10-17(23)21-19(25)22-18-13-6-11-5-12(8-13)9-14(18)7-11/h1-4,11-14,18H,5-10H2,(H2,21,22,23,25)
InChIKeyXUSCRCAPBIAEAL-UHFFFAOYSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.53
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

N-(2-adamantylcarbamothioyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3365328
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
2-(2-chlorophenoxy)-N-(piperidine-1-carbothioyl)acetamide
CID 920664
N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide
CID 920702
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-(2-chlorophenoxy)-N-hydroxyacetamide
CID 95562486
2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259058
2-(2-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
CID 920715

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide?
The IUPAC name of N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide (CID 3365330) is N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide.
What is the SMILES notation for N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide?
The canonical SMILES for N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide is O=C(COc1ccccc1Cl)NC(=S)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide?
The InChIKey is XUSCRCAPBIAEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c20-15-3-1-2-4-16(15)24-10-17(23)21-19(25)22-18-13-6-11-5-12(8-13)9-14(18)7-11/h1-4,11-14,18H,5-10H2,(H2,21,22,23,25).
What are the key properties of N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide?
N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide has a molecular weight of 378.93 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide is sourced from PubChem (CID 3365330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).