N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C18H29NOS — CID 107019798

IUPACN-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCC(NC(=O)CC1(CS)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NOS/c1-12(19-16(20)10-17(11-21)2-3-17)18-7-13-4-14(8-18)6-15(5-13)9-18/h12-15,21H,2-11H2,1H3,(H,19,20)
InChIKeyPCWKODDGROVYAQ-UHFFFAOYSA-N
MW307.50 g/mol
LogP3.81
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107019798) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107019798
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCC(NC(=O)CC1(CS)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NOS/c1-12(19-16(20)10-17(11-21)2-3-17)18-7-13-4-14(8-18)6-15(5-13)9-18/h12-15,21H,2-11H2,1H3,(H,19,20)
InChIKeyPCWKODDGROVYAQ-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-cyclopropylacetamide
CID 5116038
Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxamide, N-(2-mercaptoethyl)-
CID 64520
N-[1-(1-adamantyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 4373438
N-cyclopropyladamantane-1-carboxamide
CID 3387388
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
N-(6-methylheptan-2-yl)adamantane-1-carboxamide
CID 133709009
N-(adamantanylbutyl)cyclobutylcarboxamide
CID 17191140
N-[1-(1-adamantyl)propyl]cyclopropanecarboxamide
CID 17285411
N-[2-(cyclopropylsulfamoyl)ethyl]adamantane-1-carboxamide
CID 40053404
N-[2-(1-adamantyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47005032
N-[1-oxo-1-(2-sulfanylethylamino)propan-2-yl]adamantane-1-carboxamide
CID 177680538
N-[1-(1-adamantyl)ethyl]-2-methylpropanamide
CID 3608344

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107019798) is N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is CC(NC(=O)CC1(CS)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is PCWKODDGROVYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-12(19-16(20)10-17(11-21)2-3-17)18-7-13-4-14(8-18)6-15(5-13)9-18/h12-15,21H,2-11H2,1H3,(H,19,20).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 307.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107019798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).