N-(2-adamantylcarbamothioyl)-3-iodobenzamide

C18H21IN2OS — CID 3360788

IUPACN-(2-adamantylcarbamothioyl)-3-iodobenzamide
SMILESO=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cccc(I)c1
InChIInChI=1S/C18H21IN2OS/c19-15-3-1-2-12(9-15)17(22)21-18(23)20-16-13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14,16H,4-8H2,(H2,20,21,22,23)
InChIKeyBAAGENCBKRAOCD-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.72
Rot. Bonds2

About N-(2-adamantylcarbamothioyl)-3-iodobenzamide

N-(2-adamantylcarbamothioyl)-3-iodobenzamide (PubChem CID 3360788) has the molecular formula C18H21IN2OS and a molecular weight of 440.35 g/mol. Its IUPAC name is N-(2-adamantylcarbamothioyl)-3-iodobenzamide.

Molecular Properties

Compound NameN-(2-adamantylcarbamothioyl)-3-iodobenzamide
PubChem CID3360788
Molecular FormulaC18H21IN2OS
Molecular Weight440.35 g/mol
Exact Mass440.04
IUPAC NameN-(2-adamantylcarbamothioyl)-3-iodobenzamide
SMILESO=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cccc(I)c1
InChIInChI=1S/C18H21IN2OS/c19-15-3-1-2-12(9-15)17(22)21-18(23)20-16-13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14,16H,4-8H2,(H2,20,21,22,23)
InChIKeyBAAGENCBKRAOCD-UHFFFAOYSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylcarbamothioyl)-3-iodobenzamide?
The IUPAC name of N-(2-adamantylcarbamothioyl)-3-iodobenzamide (CID 3360788) is N-(2-adamantylcarbamothioyl)-3-iodobenzamide.
What is the SMILES notation for N-(2-adamantylcarbamothioyl)-3-iodobenzamide?
The canonical SMILES for N-(2-adamantylcarbamothioyl)-3-iodobenzamide is O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cccc(I)c1.
What is the InChIKey of N-(2-adamantylcarbamothioyl)-3-iodobenzamide?
The InChIKey is BAAGENCBKRAOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2OS/c19-15-3-1-2-12(9-15)17(22)21-18(23)20-16-13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14,16H,4-8H2,(H2,20,21,22,23).
What are the key properties of N-(2-adamantylcarbamothioyl)-3-iodobenzamide?
N-(2-adamantylcarbamothioyl)-3-iodobenzamide has a molecular weight of 440.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylcarbamothioyl)-3-iodobenzamide is sourced from PubChem (CID 3360788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).