2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide

C18H22IN3OS — CID 2958999

IUPAC2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(I)cn1
InChIInChI=1S/C18H22IN3OS/c19-14-1-2-15(20-10-14)21-17(24)22-16(23)9-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,10-13H,3-9H2,(H2,20,21,22,23,24)
InChIKeyRBNFXHLJDOAESO-UHFFFAOYSA-N
MW455.37 g/mol
LogP4.11
Rot. Bonds3

About 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide

2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide (PubChem CID 2958999) has the molecular formula C18H22IN3OS and a molecular weight of 455.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide
PubChem CID2958999
Molecular FormulaC18H22IN3OS
Molecular Weight455.37 g/mol
Exact Mass455.05
IUPAC Name2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(I)cn1
InChIInChI=1S/C18H22IN3OS/c19-14-1-2-15(20-10-14)21-17(24)22-16(23)9-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,10-13H,3-9H2,(H2,20,21,22,23,24)
InChIKeyRBNFXHLJDOAESO-UHFFFAOYSA-N
XLogP4.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 3906947
2-(1-adamantyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 3649534
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 2963804
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide
CID 4544132
N-(5-iodo-2-pyridinyl)adamantane-2-carboxamide
CID 81098383
2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
CID 4504034
2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride
CID 2959958
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 4203560
2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
CID 5243664

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide (CID 2958999) is 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(I)cn1.
What is the InChIKey of 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide?
The InChIKey is RBNFXHLJDOAESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN3OS/c19-14-1-2-15(20-10-14)21-17(24)22-16(23)9-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,10-13H,3-9H2,(H2,20,21,22,23,24).
What are the key properties of 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide?
2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide has a molecular weight of 455.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide is sourced from PubChem (CID 2958999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).