2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide

C26H27N3OS2 — CID 5243664

IUPAC2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C26H27N3OS2/c30-23(14-26-11-16-8-17(12-26)10-18(9-16)13-26)28-24(31)29-25-27-22(15-32-25)21-7-3-5-19-4-1-2-6-20(19)21/h1-7,15-18H,8-14H2,(H2,27,28,29,30,31)
InChIKeyDXDAOAYEUZYGBC-UHFFFAOYSA-N
MW461.66 g/mol
LogP6.38
Rot. Bonds4

About 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide

2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide (PubChem CID 5243664) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
PubChem CID5243664
Molecular FormulaC26H27N3OS2
Molecular Weight461.66 g/mol
Exact Mass461.16
IUPAC Name2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C26H27N3OS2/c30-23(14-26-11-16-8-17(12-26)10-18(9-16)13-26)28-24(31)29-25-27-22(15-32-25)21-7-3-5-19-4-1-2-6-20(19)21/h1-7,15-18H,8-14H2,(H2,27,28,29,30,31)
InChIKeyDXDAOAYEUZYGBC-UHFFFAOYSA-N
XLogP6.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 2963804
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 5006386
5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23884537
trans-(1S,2S)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 1220752
4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23912060
2-naphthalen-1-yloxy-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetamide
CID 4038077
2-acetamido-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
CID 71904435
15-ethyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596338
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid
CID 3228346
4-fluoro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzamide
CID 694785
4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 2293558

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide (CID 5243664) is 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide?
The InChIKey is DXDAOAYEUZYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS2/c30-23(14-26-11-16-8-17(12-26)10-18(9-16)13-26)28-24(31)29-25-27-22(15-32-25)21-7-3-5-19-4-1-2-6-20(19)21/h1-7,15-18H,8-14H2,(H2,27,28,29,30,31).
What are the key properties of 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide?
2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide has a molecular weight of 461.66 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide is sourced from PubChem (CID 5243664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).